Publications

2019:

308)“Giant Piezoelectricity of Sm-Doped Pb(Mg1/3Nb1/3O3-PbTiO3 Single Crystals,”
Fei Li, Matthew J. Cabral, Bin Xu, Zhenxiang Cheng, Elizabeth C. Dickey, James M. LeBeau, Jianli Wang, Jun Luo, Samuel Taylor, Wesley Hackenberger, Laurent Bellaiche, Zhuo Xu, Long-Qing Chen, Thomas R. Shrout and Shujun Zhang, Science 364, 264 (2019).

307)“Conformational Domain Wall Switch,”
P. Sharma, D. Sando, Q. Zhang, X. Cheng, S. Prosandeev, R. Bulanadi, S. Prokhorenko, L. Bellaiche, L.-Q. Chen, V. Nagarajan and J. Seidel, Advanced Functional Materials, 1807523 (2019) (DOI:10.1002/adfm.201807523).

306)“Magnetic Interactions in BiFeO3: a First-Principles Study,”
Changsong Xu, Bin Xu, Bertrand Dupé and L. Bellaiche, Physical Review B 99, 104420 (2019).

305) “Novel dynamical magnetoelectric effects in multiferroics,”
S. Omid Sayedaghaee, Bin Xu, Sergey Prosandeev, Charles Paillard  and  L. Bellaiche, Physical Review Letters 122, 097601 (2019).

304) “Magnetoelastic and magnetoelectric couplings across the antiferromagnetic transition in multiferroic BiFeO3,”
Mariusz Lejman, Charles Paillard, Vincent Juvé, Gwenaelle Vaudel, Nicolas Guiblin, Laurent Bellaiche, Michel Viret, Vitalyi E. Gusev, Brahim Dkhil and Pascal Ruello, Physical Review B 99, 104103 (2019).

303) “Strain engineering of electro-optic constants in ferroelectric materials,”
Charles Paillard, Sergei Prokhorenko and L. Bellaiche, npj computational Materials 5, 6 (2019).

302)  “Photovoltaics in Ferroelectric Materials: Origin, Challenges and Opportunities,”
Charles Paillard, Grégory Geneste, Laurent Bellaiche, Jens Kreisel, Marin Alexe and Brahim Dkhil, Advanced Materials Book Series (http://www.vbripress.com/book/amseries/);  Santosh Kurinec (ed.), Emerging Photovoltaic Materials, (105–140)  2019 Scrivener Publishing LLC.

2018:

301) “Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-Scale ab initio methods,” 
R. Walter, S. Prokhorenko, Z. Gui, Y. Nahas, L.-W. Wang, and L. Bellaiche, Ferroelectrics 535, 93 (2018).

300) “Large scale Hybrid Monte Carlo simulations for structure and property prediction,”
S. Prokhorenko, K. Kalke, Y. Nahas and L. Bellaiche, npj Computational Materials 4, 80 (2018).

299) “Tailoring properties of hybrid perovskites by domain-width engineering with charged walls,”
Lan Chen, Charles Paillard, Hong jian Zhao, Jorge Íñiguez, Yurong Yang, and L. Bellaiche,  npj Computational Materials 4, 75 (2018); DOI: 10.1038/s41524-018-0134-3

298) “Symmetry modulation and enhanced multiferroic characteristics in Bi1-xNdxFeO3 ceramics,”
Jing Chen, Bin Xu, Xiao Qiang Liu, Ting Ting Gao, Laurent Bellaiche and Xiang Ming Chen,  Advanced Functional Materials 1806399 (2018); DOI: 10.1002/adfm.201806399

297) “Revisiting spin cycloids in multiferroic BiFeO3,”
Bin Xu, Bertrand Dupe and L. Bellaiche, Physical Review B 98, 184420 (2018).

296) “Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers,”
Changsong Xu, Junsheng Feng, Hongjun Xiang and L. Bellaiche, npj Computational Materials 4, 57 (2018).

295) “Giant Resistive Switching in Mixed Phase BiFeO3 via phase population control,”
D. Edwards, N. Browne, K. Holsgrove, A. B. Naden, S. O. Sayedaghaee, B. Xu, S. Prosandeev, D. Wang, D. Mazumdar, M. Duchamp, A. Gupta, S.V. Kalinin, M.A. Arredondo, R. G. P. McQuaid, L. Bellaiche, J. M. Gregg and A. Kumar, Nanoscale 10, 17629 (2018).

294) “Quantum-fluctuation-stabilized orthorhombic ferroelectric ground state in lead-free piezoelectric (Ba,Ca)(Zr,Ti)O3,”
Alireza Akbarzadeh, Kumar Brajesh, Yousra Nahas, Naveen Kumar, Sergei Prokhorenko, Diptikanta Swain, Sergey Prosandeev, Raymond Walter, Igor Kornev, Jorge Íñiguez, Brahim Dkhil, Rajeev Ranjan and L. Bellaiche, Physical Review B, 98 104101 (2018).

293) “Novel type of ferroelectricity  in brownmillerite structures: a first-principles study,”
Hao Tian, Xiao-Yu Kuang, Ai-Jie Mao, Yurong Yang, Hongjun Xiang, Changsong Xu, S. Omid Sayedaghaee, Jorge Íñiguez and L. Bellaiche, Physical Review Materials 2, 084402 (2018).

292) “Structural and magnetic transitions accompanied by large responses in epitaxial Sr0.5Ba0.5MnO3 films,”
T. Bayaraa, Yurong Yang, Hong Jian Zhao, Jorge Íñiguez, L. Bellaiche, Physical Review Materials 2,  084404 (2018).

291)  “Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films,”   
Kai Liu, Jinlian Lu, Silvia Picozzi, Laurent Bellaiche, and Hongjun Xiang, Physical Review Letters 121, 027601 (2018).

290) “Flexible polarization rotation at the ferroelectric/metal interfaces as a seed for domain nucleation,” 
Xian-Kui Wei, Yurong Yang, Leo J. McGilly, Ludwig Feigl, Rafal E. Dunin-Borkowski,Chun-Lin Jia, Laurent Bellaiche, and Nava Setter, Physical Review B, Rapid Communications 98, 020102(R) (2018).

289)  “Polarization switching in the PbMg1/3Nb2/3O3 relaxor ferroelectric: An atomistic effective Hamiltonian study,” 
Sergey Prosandeev, Bin Xu and L. Bellaiche, Physical Review B 98, 024105 (2018).

288) “Understanding and revisiting the most complex perovskite system via atomistic simulations,”
Yali Yang, Bin Xu, Changsong Xu, Wei Ren, and Laurent Bellaiche, Physical Review B 97, 174106 (2018).

287) “Interface reconstruction with emerging charge ordering in hexagonal manganite,” 
Shaobo Cheng, Changsong Xu, Shiqing Deng, Myung-Geun Han, Shanyong Bao, Jing Ma, Cewen Nan, Wenhui Duan, Laurent Bellaiche, Yimei Zhu and Jing Zhu, Science Advances 4, 4298 (2018).

286) “Designing switchable near room-temperature multiferroics via the discovery of a novel magneto-electric coupling,”
J.S. Feng, Ke Xu, Laurent Bellaiche and H.J. Xiang, New Journal of Physics 20, 053025 (2018).

285) “Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials,”
Teng Gu, Timothy Scarbrough, Yurong Yang, Jorge Íñiguez, L. Bellaiche, and H. J. Xiang,  Physical Review Letters 120, 197602 (2018).

284) “Topological defects with distinct dipole configurations in PbTiO3/SrTiO3 multilayer films,”
Lu Lu, Yousra Nahas, Ming Liu, Hongchu Du, Zhijun Jiang, Shengping Ren, Dawei Wang, Lei Jin, Sergei Prokhorenko, Chun-Lin Jia and Laurent Bellaiche, Physical Review Letters 120, 177601 (2018).

283) “Giant electrocaloric response in the prototypical Pb(Mg,Nb)O3 relaxor ferroelectric from atomistic simulations,”
Zhijun Jiang, Y. Nahas, S.Prokhorenko, S. Prosandeev, D. Wang, Jorge Íñiguez, and L. Bellaiche, Physical Review B  97, 104110 (2018).

282) “Displacement Current in Domain Walls of Bismuth Ferrite,”
Sergey Prosandeev, Yurong Yang, Charles Paillard and L. Bellaiche, npj Computational Materials 4, 8 (2018); doi:10.1038/s41524-018-0066-y

281) “Meta-screening and permanence of polar distortions in metallized ferroelectrics,”
Hong Jian Zhao, Alessio Filippetti, Carlos Escorihuela-Sayalero, Pietro Delugas, Enric Canadell, L. Bellaiche, Vincenzo Fiorentini and Jorge Íñiguez, Physical Review B 97, 054107 (2018).

280 “Structural phases arising from reconstructive and isostructural transitions in high-melting-point oxides under hydrostatic pressure: a first-principles study,”
Hao Tian, Xiao-Yu Kuang, Ai-Jie Mao, Yurong Yang, Changsong Xu, S. Omid Sayedaghaee and L. Bellaiche, Physical Review B Rapid Communications 97, 020103(R) (2018).

279) “Photostriction and elasto-optic response in multiferroics and ferroelectrics from first principles,”
Yurong Yang , Charles Paillard , Bin Xu and L. Bellaiche, Journal of Physics: Condensed Matter 30, 073001(2018). (Invited Review)

278) “Energetics of oxygen-octahedra rotations in perovskite oxides from first principles,”
Peng Chen, Mathieu N. Grisolia, Hong Jian Zhao, Otto E. Gonzalez-Vazquez, L. Bellaiche, Manuel Bibes, Bang-Gui Liu, and Jorge Íñniguez, Physical Review B 97, 024113 (2018); Editors Suggestion.

2017:

277) “Vacancies and holes in bulk and at 180º domain walls in lead titanate,”
Charles Paillard, Gregory Geneste, Laurent Bellaiche and Brahim Dkhil, Journal of Physics: Condensed Matter 29, 485707 (2017).

276) “Nanoscale Bubble Domains and Topological Transitions in Ultrathin Ferroelectric Films,”
Qi Zhang, Lin Xie, Guangqing Liu, Sergei Prokhorenko, Yousra Nahas, Xiaoqing Pan, Laurent Bellaiche, Alexei Gruverman and Nagarajan Valanoor,  Advanced Materials 29,1702375 (2017); DOI: 10.1002/adma.201702375

275) “Novel multiferroic phases and phenomena in epitaxial (111) BiFeO3 films,”
Changsong Xu, Hongjun Xiang and L. Bellaiche, Advanced Electronic Materials, 1700332 (2017); DOI: 10.1002/aelm.201700332.

274) “Improper ferroelectricity at antiferromagnetic domain walls of perovskite oxides,”
Yali Yang, Hongjun Xiang, Hongjian Zhao, Alessandro Stroppa, Jincang Zhang, Shixun Cao, Jorge Íñiguez, L. Bellaiche and Wei Ren, Physical Review B 96, 104431 (2017).

273) “Emergent Berezinskii-Kosterlitz-Thouless phase in low-dimensional ferroelectrics,”
Y. Nahas, S. Prokhorenko, I. Kornev, and L. Bellaiche, Physical Review Letters 119, 117601 (2017).

272) “Dynamics of antipolar distortions,”
Kinnary Patel, Sergey Prosandeev and L. Bellaiche, npj Computational Materials 3,34 (2017); doi:10.1038/s41524-017-0033.

271) “Rules and mechanisms governing octahedral tilts in perovskites under pressure,”
H. J. Xiang, Mael Guennou, Jorge Íñiguez, Jens Kreisel, L. Bellaiche, Physical Review B 96, 054102 (2017).

270) “Ab-initio approach to photostriction in classical ferroelectric materials,”
Charles Paillard, Sergey Prosandeev, and L. Bellaiche, Physical Review B 96, 045205 (2017).

269) “Electrocaloric effects in the lead-free Ba(Zr,Ti)3 relaxor ferroelectric from atomistic simulations,”
Zhijun Jiang, Sergei Prokhorenko, Sergey Prosandeev, Y. Nahas, D. Wang, Jorge Íñiguez, E. Defay and L. Bellaiche, Physical Review B 96, 014114 (2017).

268) “Dependence of the Electronic and Optical Properties of Methyl Ammonium Lead Triiodide on Ferroelectric Polarization Directions and Domains in : A First Principles Computational Study,”
Jie Jiang, Ruth Pachter, Yurong Yang, Laurent Bellaiche, The Journal of Physical Chemistry C 121, 15375–15383 (2017).

267) “Microscopic origins of the large piezoelectricity of leadfree (Ba,Ca)(Zr,Ti)O3,”
Yousra Nahas, Alireza Akbarzadeh, Sergei Prokhorenko, Sergey Prosandeev, Raymond Walter, Igor Kornev, Jorge Íñiguez and L. Bellaiche, Nature Communications 8, 15944 (2017).

266) “Designing Lead-Free Antiferroelectrics for Energy Storage,”
Bin Xu, Jorge Íñiguez and L. Bellaiche, Nature Communications 8, 15682 (2017)

265) “Photostrictive two-dimensional materials in the monochalcogenide family,”
Raad Haleoot, Charles Paillard, Mehrshad Mehboudi, Bin Xu, L. Bellaiche and Salvador Barraza-Lopez, Physical Review Letters 118, 227401 (2017).

264) “Toy Model for uncommon spin-orbit-driven spin-torque terms,”
Charles Paillard, Raymond Walter, Surendra Singh, Brahim Dkhil and L. Bellaiche, Journal of Physics: Condensed Matter 29, 254001 (2017).

263) “Creating a low-symmetry insulating, ferroelectric, and antiferromagnetic material from a high-symmetrical metallic ferromagnet via defect engineering: The case of LaBaCo2O5+δ compounds,”
Yurong Yang, Chunrui Ma, Ming Liu, Hong Jian Zhao, Yuan Lin, Chonglin Chen, and L. Bellaich, Physical Review B 95, 165132 (2017).

262) “Fluctuations and topological defects in proper ferroelectric crystals,”
S. Prokhorenko, Y. Nahas and L. Bellaiche, Physical Review Letters 118, 147601 (2017).

261) “Learning through ferroelectric domain dynamics in solid-state synapses,”
Soren Boyn, Julie Grollier, Gwendal Lecerf, Bin Xu, Nicola Locatelli, Stéphane Fusil, Stéphanie Girod, Cécile Carrétéro, Karin Garcia, Stéphane Xavier Jean Tomas, Laurent Bellaiche, Manuel Bibes, Agnes Barthélémy, Sylvain Saighi and Vincent Garcia, Nature Communications 8, 14736 (2017); DOI 10.1038/ncomms14736.

260) “Intrinsic polarization switching mechanisms in BiFeO3,”
Bin Xu, Vincent Garcia, Stephane Fusil, Manuel Bibes, and L. Bellaiche, Physical Review B 95, 104104 (2017).

259) “Properties of rare-earth iron garnets from first principles,”
Ryan Nakamoto, Bin Xu, Changsong Xu, Hu Xu and L. Bellaiche, Physical Review B 95, 024434 (2017).

258) “Improper electric polarization in simple perovskite oxides with two magnetic sublattices,”
Hong Jian Zhao, L. Bellaiche, Xiang Ming Chen and Jorge Íñiguez, Nature Communications 8, 14025 (2017); DOI: 10.1038/ncomms14025.

257) “Pressure-induced multiferroics via pseudo Jahn-Teller effects and novel couplings,”
Changsong Xu, Yang Li, Jorge Íñiguez, Wenhui Duan, and L. Bellaiche, Advanced Functional Materials 1604513 (2017).

2016:

256) “Chemical strain-dependent 2-dimensional transport at ReAlO3/SrTiO3 (Re=La, Nd, Sm and Gd) interfaces,”
Chen Li, Xuan Shen, Yurong Yang, Yuhang Bai, Dong Su, Aidong Li, Shantao Zhang, L. Bellaiche and Di Wu, Physical Review B, (Rapid Communications) 94, 241116(R) (2016).

255) “Towards multicaloric effect with ferroelectrics,”
Yang Liu, GuangZu Zhang, Qi Li, Laurent Bellaiche, James F. Scott, Brahim Dkhil, and Qing Wang, Physical Review B 94, 214113 (2016).

254) “Structural Phase Transition and Material Properties of Few-Layer Monochalcogenides,”
Mehrshad Mehboudi, Benjamin M. Fregoso, Yurong Yang, Wenjuan Zhu, Arend vander Zande, Jaime Ferrer, L. Bellaiche, Pradeep Kumar, and Salvador Barraza-Lopez, Physical Review Letters 117, 246802 (2016).

253) “Tuning the Weak Ferromagnetic States in Dysprosium Orthoferrite,”
Shixun Cao, Lei Chen, A, Weiyao Zhao, Kai Xu, Guohua Wang, Yali Yang, Baojuan Kang, Hongjian Zhao, Peng Chen, Alessandro Stroppa, Ren-Kui Zheng, Jincang Zhang, Wei Ren, Jorge Íñiguez and L. Bellaiche, Scientific Reports 6, 37529 (2016).

252) “Effects of atomic short-range order on properties of the PbMg1/3Nb2/3O3 relaxor ferroelectric,”
Sergey Prosandeev and L. Bellaiche, Physical Review B, (Rapid Communications) 94, 180102(R) (2016).

251) “New relativistic Hamiltonian: the Angular MagnetoElectric coupling,” Charles Paillard, Ritwik Mondal, Marco Berritta, Brahim Dkhil, Surendra Singh, Peter M. Oppeneer, and Laurent Bellaiche, Proc. SPIE 9931, Spintronics IX, 99312E (2016); doi:10.1117/12.2238196.

250) “Pinched Hysteresis Loop in Defect-Free Materials,”
Bin Xu, Charles Paillard, Brahim Dkhil and L. Bellaiche, Physical Review B, Rapid Communications 94, 140101(R) (2016).

249) “Special quasirandom structures for perovskite solid solutions,”
Zhijun Jiang, Yousra Nahas, Bin Xu, Sergey Prosandeev, Dawei Wang and L. Bellaiche, Journal of Physics: Condensed Matter 28, 475901 (2016).

248) “Atomistic mechanism leading to complex antiferroelectric and incommensurate perovskites,”
Kinnary Patel, Sergey Prosandeev, Yurong Yang, Bin Xu, Jorge Íñiguez and L. Bellaiche, Physical Review B 94, 054107 (2016).

247) “Ferroelectric Vortices and Related Configurations,”
Sergei Prosandeev, Ivan I Naumov, Huaxiang Fu, Laurent Bellaiche, Michael P.D. Campbell, Raymond G.P. McQuaid, Li-Wu Chang, Alina Schilling, Leo J. McGilly, Amit Kumar, J. Marty Gregg, Invited Review in Nanoscale Ferroelectrics and Multiferroics: Key Processing and Characterization Issues, and Nanoscale Effects, Volume I \& II (edited by Miguel Algueró, J. Marty Gregg and Liliana Mitoseriu), 700 (2016).

246) “Photostriction in Ferroelectrics from Density Functional Theory,”
Charles Paillard, Bin Xu, Brahim Dkhil, Gregory Geneste and L. Bellaiche, Physical Review Letters 116, 247401 (2016).

245) “Simulating the radiofrequence dielectric response of relaxor ferroelectrics: a combination of Coarse-Grained Hamiltonians and Kinetic Monte Carlo,”
Grègory Geneste, L. Bellaiche and Jean-Michel Kiat, Physical Review Letters 116, 247601 (2016).

244) “Subterahertz dielectric relaxation in lead-free Ba(Ti,Zr)O3 relaxor ferroelectrics,”
D. Wang, A. A. Bokov, Z.-G. Ye, J. Hlinka and L. Bellaiche, Nature Communications 7, 11041 (2016).

244) “Subterahertz dielectric relaxation in lead-free Ba(Ti,Zr)O3 relaxor ferroelectrics,”
D. Wang, A. A. Bokov, Z.-G. Ye, J. Hlinka and L. Bellaiche, Nature Communications 7, 11041 (2016).

243) “Topological Point Defects in Relaxor Ferroelectrics,”
Y. Nahas, S. Prokhorenko, I. Kornev and L. Bellaiche, Physical Review Letters 116, 127601 (2016).

242) “Frustration and Self-Ordering of Topological Defects in Ferroelectrics,”
Y. Nahas, S. Prokhorenko and L. Bellaiche, Physical Review Letters, 116, 127603 (2016).

241) “Large elasto-optic effect and reversible electrochromism in multiferroic BiFeO3,”
D. Sando, Yurong Yang, E. Bousquet, C. Carréetéro, V. Garcia, D. Dolfi, A. Barthélémy, Ph. Ghosez, L. Bellaiche and M. Bibes, Nature Communications 7, 10718 (2016).

240) “A multiferroic on the brink: Uncovering the nuances of strain-induced transitions in BiFeO3,”
D. Sando, Bin Xu, L. Bellaiche, and V. Nagarajan, Applied Physics Reviews 3, 011106 (2016); DOI: 10.1063/1.4944558 (Invited Review).

239) “Room-temperature paramagnetoelectric effect in magnetoelectric multiferroics Pb(Fe1/2Nb1/2)O3 and its solid solution with PbTiO3,”
V. V. Laguta, A. N. Morozovska, E. A. Eliseev, I. P. Raevski, S. I. Raevskaya, E. I. Sitalo, S. A. Prosandeev, and L. Bellaiche, Journal of Materials Science 51, 5330-5342 (2016).

238) “Origin of the magnetization and compensation temperature in rare-earth orthoferrites and orthochromates,”
Hong Jian Zhao, Jorge Íñiguez, Xiang Ming Chen, and L. Bellaiche, Physical Review B 93, 014417 (2016).

237) “Wang-Landau Monte-Carlo Formalism Applied to Ferroelectrics,”
S. Bin-Omran, Igor A. Kornev and L. Bellaiche, Physical Review B 93, 014104 (2016).

2015:

236) “Large elasto-optic effect in epitaxial PbTiO3 films,”
Lan Chen, Yurong Yang, Zhigang Gui, D. Sando, M. Bibes, X.K. Meng and L. Bellaiche, Physical Review Letters 115, 267602 (2015).

235) “Driving spin excitations by hydrostatic pressure in BiFeO3,”
J. Buhot, C. Toulouse, Y. Gallais, A. Sacuto, R. de Sousa, D. Wang, L. Bellaiche, Bibes, A. Barthélémy, A. Forget, D. Colson, M. Cazayous, and M-A. Méasson, Physical Review Letters 115, 267204 (2015).

234) “Electrical Control of Chiral Phases in Electrotoroidic Nanocomposites,”
Raymond Walter, Sergei Prokhorenko, Zhigang Gui, Yousra Nahas and L. Bellaiche, Advanced Electronic Materials 2, 1500218 (2016).

233) “Novel magnetoelectric effects via penta-linear interactions,”
Hong Jian Zhao, M. N. Grisolia, Yurong Yang, Jorge Íñiguez, M. Bibes, Xiang Ming Chen, and L. Bellaiche, Physical Review B 92, 235133 (2015).

232) “Predicted energetics and properties of rare-earth ferrites films grown on cubic (111)- and hexagonal (0001)-oriented substrates,”
Hong Jian Zhao, Changsong Xu, Yurong Yang, Wenhui Duan, Xiang Ming Chen, and L. Bellaiche, Journal of Physics: Condensed Matter 27, 485901 (2015).

231) “Discovery of stable skyrmionic state in ferroelectric nanocomposites,”
Y. Nahas, S. Prokhorenko, L. Louis, Z. Gui, I. Kornev and L. Bellaiche, Nature Communications 6, 8542 (2015).

230) “Relativistic interaction Hamiltonian coupling the angular momentum of light and the electron spin,”
Ritwik Mondal, Marco Berritta, Charles Paillard, Surendra Singh, Brahim Dkhil, Peter M. Oppeneer and L. Bellaiche, Physical Review B, Rapid Communications 92, 100402 (R) (2015). [selected as Editors’ Suggestion].

229) “Finite-temperature properties of the relaxor PbMg1/3Nb2/3O3 from atomistic simulations,”
A. Al-Barakaty, Sergey Prosandeev, Dawei Wang, B. Dkhil and L. Bellaiche, Physical Review B 91, 214117 (2015).

228) “Electronic properties of electrical vortices in ferroelectric nanocomposites from large-scale ab-initio computations,”
Zhigang Gui, Lin-Wang Wang and L. Bellaiche, Nano Letters 15, 3224 (2015).

227) “Predicted pressure-induced spin and electronic transition in double perovskite R2CoMnO6 (R = rare-earth ion),”
Hong Jian Zhao, Haiyang Zhou, Xiang Ming Chen, and L. Bellaiche, Journal of Physics: Condensed Matter 27, 226001 (2015)

226) “Hybrid Improper Ferroelectricity in multiferroic superlattices: Finite-temperature Properties and Electric-field-driven Switching of Polarization and Magnetization,”
Bin Xu, Dawei Wang, Hong Jian Zhao, Jorge Íñiguez, Xiang Ming Chen and Laurent Bellaiche, Advanced Functional Materials 25, 3626–3633 (2015).

225) “Predicting a Ferrimagnetic phase of Zn2FeOsO6 with Strong Magnetoelectric Coupling,”
P. S. Wang, W. Ren, L. Bellaiche, and H. J. Xiang, Physical Review Letters 114, 147204 (2015).

224) “Giant inverse electrocaloric effect in antiferroelectric La-doped Pb(Zr,Ti)O3 thin films near room temperature,”
Wenping Geng, Yang Liu, Xiangjian Meng, Laurent Bellaiche, James F. Scott, Brahim Dkhil and Anquan Jiang, Advanced Materials 27, 3165(2015); DOI: 10.1002/adma.201501100.

223) “First-principles-based effective Hamiltonian simulations of bulks and films made of lead-free Ba(Zr,Ti)O3 relaxor ferroelectrics,”
Sergey Prosandeev, Dawei Wang, Alireza Akbarzdeh, and L. Bellaiche, Invited Topical Review, Journal of Physics: Condensed Matter 27, 223202 (2015).

222) “Dynamical magnetoelectric effects associated with ferroelectric domain walls,”
Sergey Prosandeev, Andrei Malashevich, Igor P. Raevski, L. Bellaiche, Physical Review B, Rapid Communications 91, 100101(R) (2015).

221) “Exploiting Interfacial and Size Effects to Construct Oxide Superlattices with robust and tunable Magnetoelectric properties at room-temperature,”
Yurong Yang, L. Bellaiche, and Jorge Íñiguez, Physical Review B 91, 075423 (2015).

220) “Tuning and optimizing properties of ferroelectric films grown on a single substrate: A first-principles-based study,”
Zhigang Gui and L. Bellaiche, Physical Review B, Rapid Communications, 91, 020102(R) (2015).

219) “Prediction of a Stable Post-Post-Perovskite Structure from First Principles,”
Changsong Xu, Bin Xu, Yurong Yang, Huafeng Dong, A. R. Oganov, Shanying Wang, Wenhui Duan, Binglin Gu, and L. Bellaiche, Physical Review B, Rapid Communications 91, 020101(R) (2015).

218) “Influence of epitaxial strain on elastocaloric effect in ferroelectric thin films”
Yang Liu, Jie Wei, Xiaojie Lou, L. Bellaiche, James F. Scott, and Brahim Dkhil, Applied Physics Letters 106, 032901 (2015).

217) “Strain effects on multiferroic BiFeO3 films,”
Yurong Yanga, Ingrid C. Infante, Brahim Dkhil, Laurent Bellaiche, Invited Review, Comptes Rendus Physique 16, 193(2015)

216) “Nanodomains and nanometer-scale disorder in multiferroic bismuth ferrite single crystals,”
L. Jia, L. Jin, D. W. Wang, S. B. Mi, M. Alexe, D. Hesse, H. Reichlova, X. Marti, L. Bellaiche and K. W. Urban, Acta Materialia 82, 356 (2015).

215) “Systematic pseudopotentials from reference eigenvalue sets for DFT calculations,”
Pablo Rivero, Victor Garcia-Suarez, Yurong Yang, Laurent Bellaiche, Kyungwha Park, Jaime Ferrer and Salvador Barraza-Lopez,Computational Materials Science, 98, 372 (2015).

2014:

214) “Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions,”
Bin Xu, Dawei Wang, JorgeÍñiguez and L. Bellaiche, Advanced Functional Materials 25, 552-558 (2014); DOI: 10.1002/adfm.201403811.

213) “First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3,”
Jorge Íñiguez, Massimiliano Stengel, Sergey Prosandeev, and L. Bellaiche, Physical Review B, Rapid Communications, 90, 220103(R) (2014).

212) “Effects of chemical and hydrostatic pressures on structural, magnetic and electronic properties of R2NiMnO6 double perovskites,”
Hong Jian Zhao, Xiao Qiang Liu, Xiang Ming Chen, and L. Bellaiche, Physical Review B, 96, 195147(2014).

211) “Structural, magnetic, and electronic properties of GdTiO3 Mott insulator thin films grown by pulsed laser deposition,”
N. Grisolia, F. Y. Bruno, D. Sando, H. J. Zhao, E. Jacquet, X. M. Chen, L. Bellaiche, A. Barthélémy and M. Bibes, Applied Physics Letters 105, 172402 (2014).

210) “Creating multiferroics with large tunable electrical polarization from paraelectric rare-earth orthoferrites,”
Hong Jian Zhao, Yurong Yang, Wei Ren, Ai-Jie Mao, Xiang Ming Chen, and Laurent Bellaiche, Journal of Physics: Condensed Matter, Fast Track Communications 26, 472201 (2014).

209) “Fano resonance and dipolar relaxation in lead-free relaxors,”
Wang, J. Hlinka, A. A. Bokov, Z.-G. Ye, P. Ondrejkovic, J. Petzelt and L. Bellaiche, Nature Communications, DOI: 10.1038/ncomms6100 (2014).

208) “Revisiting galvanomagnetic effects in conducting ferromagnets,”
Walter, M. Viret, Surendra Singh and L. Bellaiche, Journal of Physics: Condensed Matter, Fast Track Communications 26, 432201 (2014).

207) “Properties of hydrofluorinated carbon- and boron nitride-based nanofilms: A first-principles study,”
Yurong Yang, Wei Ren, and L. Bellaiche, Physical Review B 89, 245439 (2014 ).

206) “Anomalous Properties of Antiferroelectric PbZrO3 Under Hydrostatic Pressure,”
Prosandeev, Changsong Xu, R. Faye, Wenhui Duan, H. Liu, B. Dkhil, P.-E Janolin, Jorge Íñiguez and L. Bellaiche, Physical Review B 89, 214111 (2014).

205) Atomistic theory of hybrid improper ferroelectricity in perovskites,”
Hong Jian Zhao, Jorge ñiguez, Wei Ren, Xiang Ming Chen, and L. Bellaiche, Physical Review B 89, 174101 (2014).

204) “Strain-induced control of domain walls morphology in ultrathin PbTiO3 film,”
Zhijun Jiang Ruizhi Zhang, Dawei Wang, D. Sichuga, C.-L. Jia and L. Bellaiche, Physical Review B 89, 214113 (2014).

203) “Giant Room-Temperature Elastocaloric Effect in Ferroelectric Ultrathin Films,”
Yang Liu, Ingrid C. Infante, Xiaojie Lou, Laurent Bellaiche, James F. Scott and Brahim Dkhil, Advanced Materials 26, 6132 (2014); DOI: 10.1002/adma.201401935.

202) “Anomalous Properties of Hexagonal Rare-earth Ferrites from First Principles,”
Changsong Xu, Yurong Yang, Shanying Wang, Wenhui Duan, Binglin Gu and L. Bellaiche, Physical Review B 89, 205122 (2014).

201) “Prediction of novel interface-driven spintronic effects,”
Bhattacharjee, S. Singh, D. Wang, M. Viret and L. Bellaiche, Journal of Physics: Condensed Matter 26, 315008 (2014).

200) “Near room-temperature multiferroic materials with tunable ferromagnetic and electrical properties,”
Hong Jian Zhao, Wei Ren, Yurong Yang, Jorge Íñiguez, Xiang Ming Chen and L. Bellaiche, Nature Communications 5, 4021 (2014).

199) “Strain engineering of perovskite thin films using a single substrate,”
P.-E. Janolin, A.S. Anokhin, Z. Gui, V.M. Mukhortov, Yu.I. Golovko, N. Guiblin, S. Ravy, M. El Marssi, Y.I. Yuzyuk, L. Bellaiche and B. Dkhil, Journal of Physics: Condensed Matter 26, 292201 (2014).

198) “Ultrafast switching of the electric polarization and magnetic chirality in BiFeO3 by an electric field,”
Bhattacharjee, D. Rahmedov, Dawei Wang, Jorge Iñiguez and L. Bellaiche, Physical Review Letters 112, 147601 (2014).

197) “Quantum anomalous hall effect in graphene proximity-coupled to an antiferromagnetic insulator,”
Zhenhua Qiao, Wei Ren, Hua Chen, L. Bellaiche, Zhenyu Zhang, A. H. MacDonald and Qian Niu, Physical Review Letters 112, 116404 (2014).

196) “Prediction of a novel magnetoelectric switching mechanism in multiferroics,”
Yurong Yang, Jorge Iñiguez, Ai-Jie Mao and L. Bellaiche, Physical Review Letters 112, 057202 (2014).

195) “The stabilization of a single domain in free-standing ferroelectric nanocrystals,”
Daniel Szwarcman, S. Prosandeev, Lydie Louis, Shlomo Berger, Yuri Rosenberg, Yossi Lereah, L. Bellaiche and Gil Markovich, Journal of Physics Condensed Matter, Fast Track Communication 26, 122202 (2014).

194) “Terahertz dynamics of ferroelectric vortices from first principles,”
Zhigang Gui and L. Bellaiche, Physical Review B 89, 064303 (2014).

193) “Control of ferroelectricity and magnetism in multiferroic BiFeO3 by epitaxial strain,”
Sando, A. Agbelele, C. Daumont, D. Rahmedov, W. Ren, I.C. Infante, S. Lisenkov, S. Prosandeev, S. Fusil, E. Jacquet, C. Carrétéro, S. Petit, M.Cazayous, J. Juraszek, J.M. Le Breton, L. Bellaiche, B. Dkhil, A. Barthélémy, M. Bibes, Philosophical Transactions of the Royal Society A, 372, 20120438 (2014).

192) “Effects of a rotating electric field on the properties of epitaxial (001) Pb(Zr,Ti)O3 ultrathin film: a first-principles-based study,”
David Sichuga and L. Bellaiche, Journal of Physics: Condensed Matter 26, 025302 (2014).

2013:

191) “Properties of Epitaxial Films Made of Relaxor Ferroelectrics,”
Prosandeev, Dawei Wang and L. Bellaiche, Physical Review Letters 111, 247602 (2013).

190) “Novel magnetic arrangement and structural phase transition induced by spin-lattice coupling in multiferroics,”
Satadeep Bhattacharjee, Dovran Rahmedov, Laurent Bellaiche and Dawei Wang, MRS Communications 3, 213 (2013).

189) “Magnetoelectric signature in the magnetic properties of antiferromagnetic multiferroics: atomistic simulations and phenomenology,”
Dovran Rahmedov, Sergey Prosandeev, Jorge Iñiguez and L. Bellaiche, Physical Review B 88, 224405 (2013).

188) “Effect of chemical and hydrostatic pressures on structural and magnetic properties of rare-earth orthoferrites: a first-principles study,”
Hong Jian Zhao, Wei Ren, Yurong Yang, Xiang Ming Chen and L. Bellaiche, Journal of Physics: Condensed Matter 25, 466002 (2013).

187) “Coupling of the angular-momentum density with magnetic moments explains the intrinsic anomalous Hall effect”,
L. Bellaiche, Wei Ren and Surendra Singh, Physical Review B (Rapid Communications) 88, 161102(R) (2013).

186) “Multidomains made of different structural phases in multiferroic BiFeO3: a first-principles-based study,”
Dawei Wang, Ekhard K.H. Salje, Shao-Bo Mi, Chun-Lin Jia and L. Bellaiche, Physical Revew B 88, 134107 (2013).

185) “Terahertz dielectric response and coupled dynamics of ferroelectrics and multiferroics from effective Hamiltonian simulations,”
Dawei Wang, Jeevaka Weerasinghe, Abdullah Albarakati and L. Bellaiche, Invited Review in International Journal of Modern Physics B 27, 1330016 (2013)

184) “Effect of chemical pressure, misfit strain and hydrostatic pressure on structural and magnetic behaviors of rare-earth orthochromates,” Hong Jian Zhao, Wei Ren, Xiang Ming Chen, and L. Bellaiche, Journal of Physics Condensed Matter, 25, 385604 (2013).

183) “Universal collaborative couplings between oxygen-octahedral rotations and anti-ferroelectric distortions in perovskites,” Bellaiche and Jorge Iñiguez, Physical Review B 88, 014104 (2013).

182) “Effect of the central mode on the dielectric tunability of ferroelectrics near room temperature: A first-principle-based study,” Jeevaka Weerasinghe, Dawei Wang and L. Bellaiche, Journal of Physics Condensed Matter, Fast Track Communication, 25, 252202 (2013)

181) “Predicted Coupling of the Electromagnetic Angular Momentum Density with Magnetic Moments,” Aldo Raeliarijaona, Surendra Singh, Huaxiang Fu, and L. Bellaiche, Physical Review Letters 110, 137205 (2013).

180) “Spin switching and magnetization reversal in single-crystals NdFeO3,” Shujuan Yuan, Wei Ren, Fang Hong, Yabin Wang, Jincang Zhang, L. Bellaiche, Shixun Cao, and G. Cao, Physical Review B 87, 184405 (2013).

179) “Field-induced Percolation of Polar Nanoregions in Relaxor Ferroelectrics,” Prosandeev, Dawei Wang, A. R. Akbarzadeh, B. Dkhil and L. Bellaiche, Physical Review Letters 110, 207601 (2013)

178) “Crafting the magnonic and spintronic response of BiFeO3 films by epitaxial strain,” Sando, A. Agbelele, D. Rahmedov, J. Liu, P. Rovillain, C. Toulouse, I.C. Infante, A.P. Pyatakov, S. Fusil, E. Jacquet, C. Carrétéro, C. Deranlot, S. Lisenkov, D. Wang, J.-M. Le Breton, M. Cazayous, A. Sacuto, J. Juraszek, A.K. Zvezdin, L. Bellaiche, B. Dkhil, A. Barthelemy and M. Bibes, Nature Materials, 12, 641 (2013).

177) “Elastic excitations in BaTiO3 single crystals and ceramics: mobile domain boundaries and Polar nanoregions observed by resonant ultrasonic spectroscopy,” Ekhard K.H. Salje, Michael A. Carpenter, Guillaume Nataf, Gunnar Picht, Kyle Webber, Jeevaka Weerasinghe, S. Lisenkov, and L. Bellaiche, Physical Review B 87, 014106 (2013).

176) “Full field electron spectromicroscopy applied to ferroelectric materials,” Barrett, J. E. Rault, J. L. Wang, C. Mathieu, A. Locatelli, T. O. Mentes, M. A. Niño, S. Fusil, M. Bibes, A. Barthélémy, D. Sando, W. Ren, S. Prosandeev, L. Bellaiche, B. Vilquin, A. Petraru, I. P. Krug, and C. M. Schneider, Review Article, Journal of Applied Physics 113, 187217 (2013).

175) “Ferroelectric domains in multiferroic BiFeO3 films under epitaxial strains,” Wei Ren, Yurong Yang, Oswaldo Diéguez, Jorge Iñiguez, Narayani Choudhury, and L. Bellaiche, Physical Review Letters 110, 187601 (2013).

174) “Natural optical activity and its control by electric field in electrotoroidic systems,” Sergey Prosandeev, Andrei Malashevich, Zhigang Gui, Lydie Louis, Raymond Walter, Ivo Souza and L. Bellaiche, Physical Review B 87, 195111 (2013).

173) “Novel Nanoscale Twinned Phases in Perovskite Oxides,” S. Prosandeev, Dawei Wang, Wei Ren, Jorge Iniguez and Laurent Bellaiche, Advanced Functional Materials 23, 234 (2013); DOI: 10.1002/adfm.201201467.

2012:

172) “Understanding and Revisiting Properties of EuTiO3 Bulk Material and Films from First Principles,” Yurong Yang, Wei Ren, Dawei Wang and L. Bellaiche, Physical Review Letters 109, 267602 (2012).

171) “Thickness-dependent polarization of strained BiFeO3 films with constant tetragonality,” J. Rault, W. Ren, S. Prosandeev, S. Lisenkov, D. Sando, S. Fusil, M. Bibes, A. Barthelemy, L. Bellaiche, and N. Barrett, Physical Review Letters 109, 267601 (2012).

170) “Emergence of central mode in the paraelectric phase of ferroelectric perovskites,” J. Weerasinghe, L. Bellaiche, T. Ostapchuk, P. Kuzel, C. Kadlec, S. Lisenkov, I. Ponomareva, and J. Hlinka, MRS communications 3, 41 (2013).

169) “Structural and magnetic properties of EuTiO3 from first principles,” Yurong Yang, and L. Bellaiche, Conference proceedings (IEEE) for the DOD High Performance Computing Modernization Program, 2012 Users Group Conference.

168) “Study of strain effect on in-plane polarization in epitaxial BiFeO3 thin films using planar electrodes,” Zuhuang Chen, Xi Zou, Wei Ren, Lu You, Chuanwei Huang, Yurong Yang, Ping Yang, Junling Wang, Thirumany Sritharan, L. Bellaiche, and Lang Chen, Physical Review B 6, 235125 (2012).

167) “Epitaxial short-period PbTiO3/BiFeO3 superlattices studied by first-principles calculations,” Yurong Yang, Massimiliano Stengel, Wei Ren, X. H. Yan and L. Bellaiche, Physical Review B 86, 144114 (2012).

166) “Electronic transition from graphite to graphene via controlled movement of the top layer with scanning tunneling microscopy,” P. Xu, Yurong Yang, D. Qi, S.D. Barber, J.K. Schoelz, M.L. Ackerman, L. Bellaiche, and P.M. Thibado, Physical Review B 86, 085428 (2012). [selected to be an Editors’ Suggestion].

165) “New Scanning Tunneling Microscopy Technique Enables Systematic Study of the Unique Electronic Transition from Graphite to Graphene,” P. Xu, Yurong Yang, S.D. Barber, J.K. Schoelz, D. Qi, M.L. Ackerman, L. Bellaiche, P.M. Thibado, Carbon 50, 4633 (2012).

164) “Ab initio study of the factors affecting the ground state of rare-earth nickelates,” Sergey Prosandeev, L. Bellaiche, and Jorge Iniguez, Physical Review B, 85, 214431 (2012).

163) “A pathway between Bernal and rhombohedral stacked graphene layers with scanning tunneling microscopy,” P. Xu, Yurong Yang, D. Qi, S. D. Barber, M. L. Ackerman, J. K. Schoelz, T. B. Bothwell, Salvador Barraza-Lopez, L. Bellaiche, and P. M. Thibado, Applied Physics Letters 100, 201601 (2012).

162) “Domain evolution in epitaxial (001) Pb(Zr,Ti)O3 ultrathin films under an electric field applied along the [111] direction,” D. Sichuga and L. Bellaiche, Physical Review B 85, 214111 (2012).

161) “Finite-Temperature Properties of Ba(Zr,Ti)O3 Relaxors From First Principles” A. R. Akbarzadeh, S. Prosandeev, Eric J. Walter, A. Al-Barakaty and L. Bellaiche, Physical Review Letters 108, 257601 (2012).

160) “Magnetic cycloid of BiFeO3 from atomistic simulations,” D. Rahmedov, Dawei Wang, Jorge Iniguez and L. Bellaiche, Physical Review Letters 109, 037207 (2012).

159) “Revisiting properties of ferroelectric and multiferroic thin films under tensile strain from first principles,” Yurong Yang, Wei Ren, Massimiliano Stengel, X. H. Yan and L. Bellaiche, Physical Review Letters 109, 057602 (2012).

158) “A simple law governing coupled magnetic orders in perovskites,” L. Bellaiche, Zhigang Gui and Igor A. Kornev, Journal of Physics Condensed Matter, Fast Track Communication 24, 312201(2012) [also selected for inclusion in IOP Select].

157) “Novel complex phenomena in ferroelectric nanocomposites,” Lydie Louis, Igor Kornev, Gregory Geneste, Brahim Dkhil and L. Bellaiche, Journal of Physics Condensed Matter, Fast Track Communication 24, 402201(2012) [also selected for inclusion in IOP Select].

156) “Atomistic Molecular Dynamic Simulations of Multiferroics,” Dawei Wang, Jeevaka Weerasinghe and L. Bellaiche, Physical Review Letters 109, 067203 (2012).

155) “Strain dependence of polarization and piezoelectric response in epitaxial BiFeO3 thin films, C. Daumont, W. Ren, I.C. Infante, S. Lisenkov, J. Allibe, C. Carrétéro, S. Fusil, E. Jacquet, T. Bouvet, F. Bouamrane, S. Prosandeev, B. Dkhil, L. Bellaiche, A. Barthélémy and M. Bibes, Journal of Physics Condensed Matter, Fast Track Communication, 24, 162202 (2012).

154) “Low-frequency coupled modes in disordered Pb(Zr,Ti)O3 solid solutions from first principles,” Jeevaka Weerasinghe, Dawei Wang and L. Bellaiche, Physical Review B 85, 014301 (2012).

153) “Finite-temperature flexoelectricity in ferroelectric thin films from first principles,” I. Ponomareva, A.K. Tagantsev and L. Bellaiche, Physical Review B 85, 104101 (2012).

152) “Atomic Control of Strain in Freestanding Graphene,” P. Xu, Y. Yang, S.D. Barber, M.L. Ackerman, J.K. Schoelz, D. Qi, Igor A. Kornev, L. Dong, L. Bellaiche, Salvador Barraza-Lopez, and P.M. Thibado, Physical Review B, Rapid Communications, 85, 121406 (2012).

151) “Giant direct magnetoelectric effect in strained multiferroic heterostructures,” P.-E. Janolin, N. A. Pertsev, D. Sichuga and L. Bellaiche, Physical Review B, Rapid Communications, 85, 140401 (2012).

150) “Enhanced electric conductivity at ferroelectric vortex cores in BiFeO3,” N. Balke, B. Winchester, W. Ren, Y.H. Chu, A.N. Morozovska, E. Eliseev, M. Huijben, R.K. Vasudevan, V. Nagarajan, P. Maksymovych, J. Britson, S. Jesse, I. Kornev, R. Ramesh, L. Bellaiche, L.Q. Chen, and S. V. Kalinin, Nature Physics 8, 81 (2012).

2011:

149) “Domain structure and in-plane switching in a highly- strained Bi0.9Sm0.1FeO3 film,” Weigang Chen, Wei Ren, Lu You, Yurong Yang, Zuhuang Chen, Yajun Qi, Xi Zou, Junling Wang, Thirumany Sritharan, Ping Yang, L. Bellaiche, and Lang Chen, Applied Physics Letters 99, 222904 (2011).

148) “Properties of epitaxial (110) BaTiO3 films from first principles,” Zhigang Gui, S. Prosandeev and L. Bellaiche, Physical Review B 84, 214112 (2011).

147) “Multiferroic phase transition near room temperature in BiFeO3 films,” I.C. Infante, J. Juraszek, S. Fusil, B. Dupé, P. Gemeiner, O. Diéguez, F. Pailloux, S. Jaouen, E. Jacquet, G. Geneste, J. Pacaud, J. Ìniguez, L. Bellaiche, A. Barthélémy, B. Dkhil and M. Bibes, Physical Review Letters 107, 237601 (2011).

146) “Fermi Resonance Involving Non-linear Dynamical Couplings in Pb(Zr,Ti)O3 Solid Solutions,” Dawei Wang, E. Buixaderas, Jorge Iniguez, Jeevaka Weerasinghe, Hong Wang and L. Bellaiche, Physical Review Letters 107, 175502 (2011).

145) “The Giant Surface Charge Density of Graphene Resolved From Scanning Tunneling Microscopy and First Principles Theory,” P. Xu, Y. Yang, S.D. Barber, M.L. Ackerman, J.K. Schoelz, Igor A. Kornev, Salvador Barraza-Lopez, L. Bellaiche and P.M. Thibado, Physical Review B, Rapid Communications, 84, 161409(R) (2011).

144) “Central mode in disordered (Ba0.5Sr0.5)TiO3 solid solutions from first principles,” S. Lisenkov, I. Ponomareva and L. Bellaiche, Conference proceedings (IEEE) for the DOD High Performance Computing Modernization Program, 2011 Users Group Conference (submitted in May 2011).

143) “Phase Transitions in Epitaxial (-110) BiFeO3 Films from First Principles,” S. Prosandeev, Igor A. Kornev and L. Bellaiche, Physical Review Letters 107, 117602 (2011).

142) “Coexistence of ferroelectric triclinic phases in highly strained BiFeO3 films,” Zuhuang Chen, S. Prosandeev, Z. L. Luo, Wei Ren, Yajun Qi, C. W. Huang, Lu You, C. Gao, I. A. Kornev, Tom Wu, Junling Wang, P. Yang, T. Sritharan, L. Bellaiche, and Lang Chen, Physical Review B 84, 094116 (2011).

141) “Prediction of the Magnetotoroidic Effect from Atomistic Simulations,” Wei Ren and L. Bellaiche, Physical Review Letters 107, 127202 (2011).

140) “BiFeO3 Films under Tensile Epitaxial Strain from First Principles,” B. Dupé, S. Prosandeev, G. Geneste, B. Dkhil, and L. Bellaiche, Physical Review Letters 106, 237601 (2011).

139) “Shape-induced phase transition of domain patterns in ferroelectric platelets,” A. Schilling, S. Prosandeev, R.G.P. McQuaid, L. Bellaiche, J. F. Scott and J. M. Gregg, Physical Review B 84, 064110 (2011).

138) “Epitaxial Pb(Zr,Ti)O3 Ultrathin Films under Open-Circuit Electrical Boundary conditions,” David Sichuga and L. Bellaiche, Physical Review Letters, 106, 196102 (2011).

137) “Magnetoelectricity in BiFeO3 films: first-principles-based computations and phenomenology,” Prosandeev, Igor A. Kornev and L. Bellaiche, Physical Review B, Rapid Communications, 83, 020102 (2011).

136) “Dynamical Coupling in Pb(Zr,Ti)O3 Solid Solutions From First Principles,” Dawei Wang, Jeevaka Weerasinghe, L. Bellaiche and Jirka Hlinka, Physical Review B, Rapid Communications, 83, 020301 (2011).

135) “Geometric frustration in compositionally modulated ferroelectrics,” Narayani Choudhury, Laura Walizer, Sergey Lisenkov, L. Bellaiche, Nature, 470, 513 (2011); 10.1038/nature09752

134) “Tackling complex phenomena in nanoscale multiferroics,” Wei Ren, S. Lisenkov and L. Bellaiche, Conference proceedings for the DOD High Performance Computing Modernization Program, IEEE Computer Society 259 (2011).

2010:

133) “Lattice dynamics in Ba0.7Sr0.3TiO3: study by THz and IR spectroscopy and ab-initio simulations,” T. Ostapchuk, J. Petzelt, P. Kuzel, M. Savinov, J. Hlinka, A. Tkach, P. Vilarinho, S Lisenkov, I. Ponomareva and L. Bellaiche , Phase Transitions, 83, 955 (2010).

132) “Kittel law in BiFeO3 ultrathin films: a first-principles-based study,” S. Prosandeev, S. Lisenkov, and L. Bellaiche, Physical Review Letters, 105, 147603 (2010).

131) “Size effects in multiferroic BiFeO3 nanodots,” Wei Ren and L. Bellaiche, Physical Review B, 82, 113403 (2010).

130) “Bridging multiferroic phase transitions by epitaxial strain in BiFeO3,” I. C. Infante, S. Lisenkov, B. Dupé, M. Bibes, S. Fusil, E. Jacquet, G. Geneste, S. Petit, A. Courtial, J. Juraszek, L. Bellaiche, A. Barthélémy, and B. Dkhil, Physical Review Letters, 105, 057601 (2010).

129) “Chiral patterns of tilting of oxygen octahedra in zero-dimensional ferroelectrics and multiferroics: A first principle-based study,” David Sichuga, Wei Ren, Sergey Prosandeev, and L. Bellaiche, Physical Review Letters, 104, 207603 (2010).

128) “Competing phases in BiFeO3 thin films under compressive epitaxial strain,” B. Dupé, I. C. Infante, G. Geneste, P.-E. Janolin, M. Bibes, A. Barthélémy, S. Lisenkov, L. Bellaiche, S. Ravy and B. Dkhil, Physical Review B, 81, 144128 (2010).

127) “Diffuse Phase Transitions in Ferroelectric Ultrathin Films From First Principles,” S. Bin-Omran, I. Kornev, I. Ponomareva and L. Bellaiche, Physical Review B 81, 094119 (2010).

126) “Ferromagnetism in multiferroic BiFeO3 films: a first-principles-based study,” D. Albrecht, S. Lisenkov, Wei Ren, D. Rahmedov, Igor A. Kornev and L. Bellaiche, Physical Review B 81, 140401(R) (2010).

125) “Low-symmetry phases in ferroelectric nanowires,” L. Louis, P. Gemeiner, I. Ponomareva, L. Bellaiche, G. Geneste, W. Ma, N. Setter, B. Dkhil, Nano Letters 10, 1177 (2010).

124) “Low-symmetry phases and loss of relaxation in nanosized lead scandium niobate PSN,” J.M. Kiat, C. Bogicevic, F.Karolak, G. Dezanneau, N. Guiblin, W. Ren, L. Bellaiche, R. Haumont, Physical Review B, 81, 144122 (2010).

123) “Dependence of Curie temperature on the thickness of an ultrathin ferroelectric film,” Emad Almahmoud, Igor Kornev and L. Bellaiche, Physical Review B, 81, 064105 (2010).

2009:

122) “Erratum: Properties of multiferroic BiFeO3 under high magnetic fields from first principles [Phys. Rev. B 79, 012101 (2009)] ” S. Lisenkov, Igor A. Kornev and L. Bellaiche, Physical Review B 79, 219902(E) (2009).

121) “Phase diagrams of epitaxial Pb(Zr,Ti)O3 ultrathin Films from first principles,” David Sichuga, I. Ponomareva and L. Bellaiche, Physical Review B 80, 134116 (2009).

120) “Broad-band dielectric spectroscopy and ferroelectric soft-mode response in the Ba0.6Sr0.4TiO3 solid solution,” T Ostapchuk, J Petzelt, J Hlinka, V Bovtun, P Kuzel, I Ponomareva , S Lisenkov, L Bellaiche, A Tkach and P Vilarinho, Journal of Physics Condensed Matter 21, 474215 (2009).

119) “Hypertoroidal moment in complex dipolar structures,” S. Prosandeev and L. Bellaiche, Invited Topical Review for the special issue for the Journal of Materials Science entitled “Recent Developments in Ferroelectric Nanostructures and Multilayers”; Journal of Materials Science 44, 5235 (2009).

118) “Discovery of incipient ferrotoroidics from atomistic simulations,” S. Prosandeev, A. R. Akbarzadeh and L. Bellaiche, Physical Review Letters 102, 257601(2009).

117) “Electric-field-induced paths in multiferroic BiFeO3 from atomistic simulations,” S. Lisenkov, D. Rahmedov and L. Bellaiche, Physical Review Letters 103, 047204 (2009).

116) “Evidence for Room-Temperature Multiferroicity in a Compound with a Giant Axial Ratio,” H. Béa, B. Dupé, S. Fusil, R. Mattana, E. Jacquet, B. Warot-Fonrose, F. Wilhelm, A. Rogalev, S. Petit, V. Cros, A. Anana, F. Petroff, K. Bouzehouane, G. Geneste, B. Dkhil, S. Lisenkov, I. Ponomareva, L. Bellaiche, M. Bibes and A. Barthélémy, Physical Review Letters 102, 217603 (2009).

115) “Intermediate temperature scale T* in lead-based relaxor systems,” B. Dkhil, P. Gemeiner, A. Al-Barakaty, L. Bellaiche, E. Dul’kin, E. Mojaev, M. Roth, Physical Review B 80, 064103 (2009).

114) “Electric field induced by dynamical change of dipolar configurations in ferromagnets,” S. Prosandeev and L. Bellaiche, Physical Review Letters 102, 097205 (2009).

113) “Nature of the ferroelectric phase transition in multiferroic BiFeO3 from first principles,” Igor A. Kornev and L. Bellaiche, Physical Review B, (Rapid Communications) 79, 100105 (2009).

112) “Critical Behaviors in Ferroelectrics from First Principles,” Emad Almahmoud, Igor Kornev and L. Bellaiche, Physical Review Letters 102, 105701 (2009).”

111) “ Properties of multiferroic BiFeO3 under high magnetic fields from first principles,” S. Lisenkov, Igor A. Kornev, and L. Bellaiche, Physical Review B 79, 012101 (2009).

110) “Unusual static and dynamical characteristics of domain evolution in ferroelectric superlattices,” S. Lisenkov, I. Ponomareva and L. Bellaiche, Physical Review B 79, 024101 (2009).

2008:

109) “High-pressure effect on PbTiO3: An investigation by Raman and X-ray scattering up to 63 GPa,” P.E. Janolin, P. Bouvier, J. Kreisel, P.A. Thomas, I.A. Kornev, L. Bellaiche, W. Crichton, M. Hanfland and B. Dkhil, Physical Review Letters 101, 237601 (2008).

108) “Nature of dynamical coupling between polarization and strain in nanoscale ferroelectrics from first principles,” I. Ponomareva and L. Bellaiche, Physical Review Letters 101, 197602 (2008).

107) “Controlling double vortex states in low-dimensional dipolar systems,” S. Prosandeev and L. Bellaiche, Physical Review Letters 101, 097203 (2008).

106) “Coexistence of the Phonon and Relaxation Soft Modes in the Terahertz Dielectric Response of Tetragonal BaTiO3,” J. Hlinka, T. Ostapchuk, D. Nuzhnyj, J. Petzelt, P. Kuzel, C. Kadlec, P. Vanek, I. Ponomareva and L. Bellaiche, Physical Review Letters 101, 167402 (2008).

105) “Electrocaloric effect in bulk and low-dimensional ferroelectrics from first principles,” S. Prosandeev, I. Ponomareva and L. Bellaiche, Physical Review B 78, 052103 (2008).

104) “Phase stability and structural temperature dependence in powder multiferroic BiFeO3,” R. Haumont, Igor A. Kornev, S. Lisenkov, L. Bellaiche, J. Kreisel and B. Dkhil, Physical Review B 78, 134108 (2008).

103) “Infrared and THz soft-mode spectroscopy of (Ba,Sr)TiO3 ceramics,” Tetyana Ostapchuk, Jan Petzelt, Petr Kuzel, Sergiy Veljko, Alexander Tkach, Paula Vilarinho, Inna Ponomareva, Laurent Bellaiche, Elena Smirnova, Vladislav Lemanov, Andrey Sotnikov and Manfred Weihnacht, Ferroelectrics 367, 139 (2008).

102) “Original properties of dipole vortices in zero-dimensional ferroelectrics,” S. Prosandeev, I. Ponomareva, I. Naumov, I. Kornev, and L. Bellaiche, J. Phys.: Condens. Matter 20, 193201 (2008); Invited Topical Review.

101) “Order parameter in complex dipolar structures: Microscopic modeling,” S. Prosandeev and L. Bellaiche, Physical Review B 77, 060101(R) (2008).

100) “Dependence of polarization on epitaxial strain in ferroelectric ultrathin films from first principles,” S. Bin-Omran, I. Ponomareva and L. Bellaiche, Physical Review B 77, 144105 (2008).

99) “Control of vortices by homogeneous fields in asymmetric low-dimensional dipolar systems,” S. Prosandeev, I. Ponomareva, I. Kornev, and L. Bellaiche, Physical Review Letters 100, 047201 (2008).

98) “Terahertz dielectric response of cubic BaTiO3,” I. Ponomareva, L. Bellaiche, T. Ostapchuk, J. Hlinka and J. Petzelt, Physical Review B 77, 012102 (2008).

97) “Domains in Ferroelectric Nanostructures from First Principles,” Igor A. Kornev, B.-K. Lai, I. Naumov, I. Ponomareva, H. Fu, and Laurent Bellaiche, Invited Review Chapter in Handbook of advanced dielectric piezoelectric and ferroelectric materials: Synthesis, properties and applications , edited by Professor Zuo-Guang Ye, Woodhead Publishing Limited (2008).

2007:

96) “Thickness dependency of 180° stripe domains in ferroelectric ultrathin films: a first-principles-based study,” Bo-Kuai Lai, Inna Ponomareva, Igor A. Kornev, L. Bellaiche and G. J. Salamo, Applied Physics Letters 91, 152909 (2007).

95) “Dielectric anomalies in ferroelectric nanostructures,” I. Ponomareva, L. Bellaiche and R. Resta, Physical Review Letters 99, 227601 (2007).

94) “Finite-temperature properties of multiferroic BiFeO3,” Igor A. Kornev, S. Lisenkov, R. Haumont, B. Dkhil and L. Bellaiche, Physical Review Letters 99, 227602 (2007).

93) “Influence of crystallographic steps on properties of ferroelectric ultrathin films: an Ab-initio study,” S. Prosandeev and L. Bellaiche, Applied Physics Letters 91, 072901 (2007).

92) “Relation between dielectric responses and polarization’s fluctuations in ferroelectric nanostructures,” I. Ponomareva, L. Bellaiche and R. Resta, Physical Review B 76, 235403 (2007).

91) “Asymmetric screening of the depolarizing field in ferroelectric thin film,” S. Prosandeev and L. Bellaiche, Physical Review B 75, 172109 (2007).

90) “Theoretical phase diagram of ultrathin films of incipient ferroelectrics,” A. R. Akbarzadeh, L. Bellaiche, Jorge Ìniguez, and David Vanderbilt, Applied Physics Letters 90, 242918 (2007).

89) “Phase diagrams of BaTiO3/SrTiO3 superlattices from first principles,” Sergey Lisenkov and L. Bellaiche, Physical Review B (Rapid Communications) 76, 020102 (2007).

88) “Tensors in ferroelectric nanoparticles: First-principles-based simulations,” S. Prosandeev, I. Kornev and L. Bellaiche, Physical Review B 76, 012101 (2007).

87) “Characteristics and signatures of dipole vortices in ferroelectric nanodots: First-principles-based simulations and analytical expressions,” S. Prosandeev and L. Bellaiche, Physical Review B 75, 094102 (2007).

86) “Domain evolution of BaTiO3 ultrathin films under electric field: a first-principles study,” Bo-Kuai Lai, Inna Ponomareva, Igor A. Kornev, L. Bellaiche and G. J. Salamo, Physical Review B 75, 085412 (2007).

85) “The nature of ferroelectricity under pressure,” Igor A. Kornev and L. Bellaiche, Phase Transitions 80, 385 (2007); Invited Review.

84) “Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study,” L. Bellaiche, Jorge Ìniguez, Eric Cockayne and B.P. Burton, Physical Review B 75, 014111 (2007).

2006:

83) “Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles,” Igor A. Kornev, L. Bellaiche, P.-E. Janolin, B. Dkhil and E. Suard, Physical Review Letters 97, 157601 (2006).

82) “Properties of ferroelectric nanodots embedded in a polarizable medium: Atomistic simulations,” S. Prosandeev, and L. Bellaiche, Physical Review Letters 97, 167601 (2006).

81) “Influence of the growth direction on properties of ferroelectric ultrathin films,” I. Ponomareva and L. Bellaiche, Physical Review B 74, 064102 (2006).
80) “Controlling Toroidal Moment by Means of an Inhomogeneous Static Field: An Ab Initio Study”, S. Prossandeev, I. Ponomareva, I. Kornev, I. Naumov, and L. Bellaiche, Physical Review Letters 96, 237601 (2006).

79) “Electric-field induced domain evolution in ferroelectric ultrathin films ,” Bo-Kuai Lai, I Ponomareva, I. I. Naumov, Igor A. Kornev, Huaxiang Fu, L. Bellaiche and G. J.Salamo, Physical Review Letters 96, 137602 (2006).

78) “Symmetry breaking at the nanoscale and diffuse transitions in ferroelectrics: A comparative study of PbSc1/2Nb1/2O3 and S PbZr0.6Ti0.4O3 ”, Jorge Ìniguez and L. Bellaiche, Physical Review B 73, 144109 (2006).

77) “Finite-temperature properties of (Ba,Sr)TiO3 systems from atomistic simulations”, Laura Walizer, Sergey Lisenkov and L. Bellaiche, Physical Review B 73, 144105 (2006).

76) “Modelling of nanoscale ferroelectrics from atomistic simulations”,I. Ponomareva, I. I. Naumov, I. Kornev, Huaxiang Fu and L. Bellaiche, Current Opinion in Solid State and Materials Science 9, 114 (2005); Invited Review.

75) “Polar and chemical order in relation with morphotropic phase boundariesand relaxor behavior in bulk and nanostructured PSN-PT”,R. Haumont, J. Carreaud, P. Geimeiner, B. Dkhil, C. Malibert, A. Al-Barakaty, L. Bellaiche and J.M. Kiat, Phase transition 79, 123 (2006).

2005:

74) “Ferroelectricity of perovskites under pressure”,I. Kornev, P. Bouvier, P.-E. Janolin, B. Dkhil, J. Kreisel and L. Bellaiche, Physical Review Letters 95, 196804 (2005).

73) “Low-dimensional ferroelectrics under different electrical and mechanical boundary conditions”,I. Ponomareva, I.I. Naumov and L. Bellaiche, Physical Review B 72, 214118 (2005).

72) “Study of Potassium-Sodium-Niobate Alloys: A Combined Experimental and Theoretical Approach”,J. Attia, L. Bellaiche, B. Dkhil, P. Gemeiner and B. Malic, Journal de Physique IV 128, 55 (2005).

71) “Properties of GaN/ScN and InN/ScN superlattices from first principles”,V. Ranjan, S. Bin-Omran, D Sichuga, R. S. Nichols, L. Bellaiche and A. Alsaad, Physical Review B 72, 085315 (2005).

70) “Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures”,I. Ponomareva, I.I. Naumov, I. Kornev, Huaxiang Fu and L. Bellaiche, Physical Review B 72, 140102(R) (2005).

69) “First Principles Study of Size Effect in BaTiO3 Ultrathin Films”,Bo-Kuai Lai, Igor A. Kornev, L. Bellaiche and G. J. Salamo, Mater. Res. Soc. Symp. Proc. 881E, CC5.10.1-CC5.10.6 (2005).

68) “A combined theoretical and experimental study of the low temperature properties of BaZrO3”,A.R. Akbarzadeh, I. Kornev, C. Malibert, L. Bellaiche and J.M. Kiat, Physical Review B 72, 205104 (2005).

67) “Properties of Ferroelectric Ultrathin Films From First Principles”,Igor A. Kornev,Huaxiang Fu and L. Bellaiche, Journal of Materials Science, 41,137-145 (2006). Invited review for the Special Issue on Frontiers of Research in Ferroelectricity.

66) “Phase Diagrams of Epitaxial BaTiO3 Ultrathin Films From First Principles”,Bo-Kuai Lai, Igor A. Kornev, L. Bellaiche and G. J. Salamo, Applied Physics Letters 86, 132904 (2005).

65) “Morphotropic phase boundary of heterovalent perovskite solidsolutions: Experimental and theoretical investigation of PbSc1/2Nb1/2O3-PbTiO3”,R. Haumont, A. Al-Barakaty, B. Dkhill, J.M. Kiat and L. Bellaiche, Physical Review B 71 , 104106 (2005).

64) “Isostructural phase transitions in GaN/ScN and InN/ScN superlattices” V. Ranjan, S. Bin-Omran, L. Bellaiche and A. Alsaad, Physical Review B 71 , 195302 (2005).

2004:

63) “Properties of Pb(Zr,Ti)O3 ultrathin films under stress-free and open-circuit electrical boundary conditions”,Emad Almahmoud, Yulia Navtsenya, Igor Kornev, Huaxiang Fu and L. Bellaiche, Physical Review B (Rapid Communications) 70, 220102 (2004).

62) “Unusual phase transitions in ferroelectric nanodisks and nanorods”, Ivan I. Naumov, L. Bellaiche, and Huaxiang Fu, Nature (London) 432, 737 (2004).

61) “Ultrathin films of ferroelectric solid solutions under residual depolarizing field,”,I. Kornev, H. Fu and L. Bellaiche, Physical Review Letters 93, 196104 (2004).

60)“Atomistic simulations of the incipient ferroelectric KTaO3”,A.R. Akbarzadeh, L. Bellaiche, Kevin Leung, Jorge Íñiguez and David Vanderbilt, Physical Review B 70 , 054103 (2004).

59)“High pressure phases in highly piezoelectric PbZr0.52Ti0.48O3”,A. Sani, B. Noheda, I. A. Kornev, L. Bellaiche, P. Bouvier and J. Kreisel, Physical Review B (Rapid Communications) 69 , 020105 (2004).

2003:
58)“Ferroelectricity in barium titanate quantum dots and wires”,H. Fu and L. Bellaiche, Physical Review Letters 91, 257601 (2003).

57)“Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary”,A.M. George, J. Ìniguez and L. Bellaiche, Physical Review Letters 91, 045504 (2003).

56) “First-principles determination of electromechanical responsesof solids under finite electric fields”,H. Fu and L. Bellaiche, Physical Review Letters 91, 057601 (2003).

55)“Off-center atomic displacements in BaTiO3 quantum dots,”,H. Fu and L. Bellaiche, Proceedings of the 2003 Conference on FundamentalPhysics of Ferroelectrics, D. Singh and P.K. Davies, ed. (AIP, Woodbury,New York, 2003), ed. (AIP, Woodbury, New York, 2003), p. 139

54) “Unusual thermodynamic properties and non-ergodicity inferroelectric superlattices”, I. Kornev and L. Bellaiche, Physical Review Letters 91, 116103 (2003).

53)“Strained hexagonal ScN: A material with unusual structural and opticalproperties”,V. Ranjan, L. Bellaiche and E.J. Walter, Physical Review Letters,90 , 257602 (2003).

52)“First-principles study of (BiScO3)1-x-(PbTiO3)x piezoelectricalloys”,J. Ìniguez, D. Vanderbilt and L. Bellaiche, Physical Review B, 67 , 224107 (2003).

51)“Cationic competition induces monoclinic phase in high piezoelectric PSN-PT compounds”,R. Haumont, B. Dkhill, J.M. Kiat, A. Al-Barakaty and L. Bellaiche, Physical Review B 68, 014114 (2003).

2002:
50) “Properties of hexagonal ScN versus wurtzite GaN and InN”, N. Farrer and L. Bellaiche, Physical Review B (Rapid Communications) 66 , 201203 (2002).

49) “Electronic and magnetic properties of MnN versus MnAs”, A. Janotti, S.-H. Wei and L. Bellaiche, Applied Physics Letters 82, 766 (2002).

48) “Global and secondary ferroelectric minima in ordered Pb(Sc0.25Nb0.25Ti0.5)O3 alloys”, A. Al-Barakaty and L. Bellaiche, Applied Physics Letters 81, 2442 (2002).

47) “Planar defects and incommensurate phases in highly ordered perovskite solid solutions,” Igor A. Kornev and L. Bellaiche, Physical Review Letters 89 , 115502 (2002).

46) “Properties of vacancy-rich ordered (A,[ ])Nb2O6 perovskites”, H. Crogman and L. Bellaiche, Physical Review B (Rapid Communications) 66, 220103 (2002).

45) “Effects of antiphase boundaries on the structural properties of highly ordered perovskite solid solutions,” Igor A. Kornev and L. Bellaiche, Proceedings of the 2002 Conference on Fundamental Physics of Ferroelectrics, R.E. Cohen, ed. (AIP, Woodbury, New York, 2002), p. 123

44) “Piezoelectricity of ferroelectric perovskites from first-principles,” L. Bellaiche, Current Opinion in Solid State and Materials Science 6 , 19 (2002); Invited Review.

43) “Pseudopotential Theory of dilute III-V Nitrides,” P.R.C. Kent, L. Bellaiche and Alex Zunger, Invited Review, Semiconductor Science and Technology, 17 , 851 (2002).

42) “Piezoelectric Coefficients of Complex Semiconductor Alloysfrom First-Principles: The Case of Ga1-xInx,” A. Al-Yacoub, L. Bellaiche and S. -H. Wei, Physical Review Letters 89, 057601 (2002).

41) “Successes and Predictions of A Pseudopotential Approach in Anion-Mixed Nitrides,” L. Bellaiche, A. Al-Yacoub, N.A. Modine and E.D. Jones, in Progress in Semiconductor Materials for Optoelectronic Applications, editors: E.D. Jones, M.O. Manasreh, K.D. Choquette, D. Friedman, and D.K. Johnstone, Mater. Res. Soc. Proc. , 692 (Materials Research Society Pittsburgh,PA, 2002) pp. 9-20.

40) “Optical phonons associated with the low-temperature ferroelectric properties of perovskite solid solutions,” A.M. George, J. Íñiguez and L. Bellaiche, Physical Review B (Rapid Communications) 65 , 180301 (2002).

39) “Low-temperature properties of Pb(Zr1-xTix)O3 solid solutions near the morphotropic phase boundary,” L. Bellaiche, A. Garcia and D. Vanderbilt, Ferroelectrics 266 , 41-56 (2002).

2001:

38) “Piezoelectricity of ordered (Ga0.5In0.5)N alloys,” A. Al-Yacoub and L. Bellaiche, Applied Physics Letters 79, 2166 (2001).

37) “Electric-field induced polarization paths in Pb(Zr1-xTix)O3alloys,” L. Bellaiche, A. Garcia and D. Vanderbilt, Physical Review B (Rapid Communications) 64, 060103 (2001).

36) “Anomalous properties in ferroelectrics induced by atomic ordering,” A.M. George, J. Íñiguez and L. Bellaiche, Nature, 413, 54 – 57 (2001).

35) “Ab-initio design of perovskite alloys with prefixed properties: The case of Pb(Sc0.5Nb0.5)O3,” J. Íñiguez and L. Bellaiche, Physical Review Letters 87, 095503 (2001).

34) “Temperature-dependent phase behavior of PSN from first principles,” E. Cockayne, B, Burton and L. Bellaiche, Fundamental Physics of Ferroelectrics 2001: Williamsburg Ferroelectric Workshop, H. Krakauer, ed., (AIP, Melville, New York, 2001), p 191.

33) “Structural properties of sinusoidally modulated Pb(Sc,Nb)O3 alloys at finite temperature,” A.M. George and L. Bellaiche, Fundamental Physics of Ferroelectrics 2001: Williamsburg Ferroelectric Workshop, H. Krakauer, ed., (AIP, Melville, New York, 2001), p 62.

32) “Composition modulation away from the total polar direction in Pb(Sc,Nb)O3 alloys,” A.M. George and L. Bellaiche, Physical Review B (Rapid Communications) 64, 060102 (2001).

2000:

31)“Unusual evolution of the lowest unoccupied state in Ga(As0.5-yP0.5-yN2y),” L. Bellaiche, N.A. Modine and E.D. Jones, Physical Review B 62, 15311 (2000).

30) “Finite-temperature properties of disordered and ordered Pb(Sc0.5Nb0.5)O3 alloys,” R. Hemphill, L. Bellaiche, A. Garcia and D. Vanderbilt, Applied Physics Letters 77, 3642 (2000).

29) “Quantum mechanical effects in (Ga,In)(As,N) alloys,” A. Al-Yacoub and L. Bellaiche, Physical Review B 62, 10847 (2000).

28) “Comparison of Electromechanical properties of BaTiO3 between LAPW and a model Hamiltonian,” S. Stolbov, H. Fu, R.E. Cohen, L. Bellaiche and D. Vanderbilt, Proceedings of the 2000 Aspen Winter Conference on Fundamental Physics of Ferroelectrics, R.E. Cohen, ed. (AIP, Woodbury, New York, 2000), p 151.

27) “Finite-temperature investigation of ferroelectric solid solutions from first-principles: Application to the structural properties of Pb(Zr1-xTix)O3 alloys,” L. Bellaiche, A. Garcia and D. Vanderbilt, Proceedings of the 2000 Aspen Winter Conference on Fundamental Physics of Ferroelectrics, R.E. Cohen, ed. (AIP, Woodbury, New York, 2000), p. 79.

26) “Finite-temperature properties of Pb(Zr1-xTix)O3 alloys from first-principles,” L. Bellaiche, A. Garcia and D. Vanderbilt, Physical Review Letters 84, 5427 (2000).

25) “A microscopic view of a two-dimensional lattice-gas ising system within the grand canonical ensemble,” V. LaBella, D.W. Bullock, M. Anser, Z. Ding, C. Emery, L. Bellaiche andP.M. Thibado,Physical Review Letters 84, 4152 (2000).

24) “The virtual crystal approximation revisited: Applicationto dielectric and piezoelectric properties of perovskites,” L. Bellaiche and D. Vanderbilt, Physical Review B 61, 7877 (2000).

 

1999-1994:

23) “Band gaps of lattice-matched (Ga,In)(As,N) alloys,” L. Bellaiche, Applied Physics Letters 75, 2578 (1999).

22) “Intrinsic piezoelectric coefficients of perovskite alloys: PZT vs PMN-PT,” L. Bellaiche and D. Vanderbilt, Physical Review Letters 83, 1347 (1999).

21) “Resonant hole localization and anomalous optical bowing in InGaN alloys,” L. Bellaiche, T. Mattila, L.W. Wang, S.-H. Wei and A. Zunger, AppliedPhysics Letters 74, 1842 (1999).

20)“Heterovalent and A-atom effects in A(B¢B¢¢)O3 perovskite alloys ,” L. Bellaiche, J. Padilla and D. Vanderbilt, Physical Review B 59, 1834 (1999).

19) “Electrostatic model of atomic ordering in complex perovskite alloys,” L. Bellaiche, and D. Vanderbilt, Physical Review Letters 81, 1318 (1998).

18) “Ferroelectric effects in PZT,” L. Bellaiche, J. Padilla and D. Vanderbilt, First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, R.E. Cohen, ed. (AIP, Woodbury, New York, 1998), p. 11.

17) “Role of Electronic Correlation on the Equation of State of Lithium Hydrides,” L. Bellaiche, J.M. Besson, K.Kunc and B. Levy, Physical Review Letters 80, 5576 (1998).

16) “Majority Representation of Alloy Electronic States,” L.W. Wang, L. Bellaiche, S.H. Wei and A. Zunger, Physical Review Letters 80, 4725 (1998).

15) “Electronic structure induced by composition modulation in GaInAs alloys,” T. Mattila, L. Bellaiche, L.W. Wang and A. Zunger, Applied Physics Letters 72, 2144 (1998).

14) “Effect of atomic short range order on the electronic properties of GaAsN, GaInN and GaInAs alloys,”
L. Bellaiche and A. Zunger, Physical Review B 57, 4425 (1998).

13) “All-electron calculations with plane waves in solid lithium hydrides,” L. Bellaiche and K. Kunc, Internal Journal of Quantum Chemistry 61, 647 (1997).

12) “Core effects in lithium hydride,” L. Bellaiche and K. Kunc, Physical Review B 55, 5006 (1997).

11) “Band gaps of GaPN and GaAsN alloys,” L. Bellaiche, S.-H. Wei and A. Zunger, Applied Physics Letters 70,3558 (1997).

10) “Composition-dependence of interband transition intensities in GaPN, GaAsN and GaPAs alloys,” L. Bellaiche, S.-H. Wei and A. Zunger, Physical Review B 56, 10233 (1997).

9) “Bond length distribution in tetrahedral vs octahedral semiconductor alloys: the case of GaInN,” L. Bellaiche, S.-H. Wei and A. Zunger, Physical Review B 56, 13872 (1997).

8) “Local aspects of the As-stabilized 2x3 reconstructed (001) surface of strained InxGa1-xAs alloys: a first-principles study,” L. Bellaiche, K. Kunc, M. Sauvage-Simkin, Y. Garreau and R. Pinchaux, Physical Review B 53, 7417 (1996).

7) “Calculations of the SCF electronic wave function of crystals using Wannier-type functions: the case of LiH,” L. Bellaiche and B. Levy, Physical Review B 54, 1575 (1996).

6) “Isostructural phase transition in InN wurtzite,” L. Bellaiche, K. Kunc and J.M. Besson, Physical Review B 54, 8945 (1996).

5) “Localization and percolation in semiconductor alloys,”L. Bellaiche, S.-H. Wei and A. Zunger, Physical Review B 54, 17568 (1996).

4) “Second-order pretransitional effects in the high pressure phase transition of indium nitride,” J.M. Besson, L. Bellaiche and K. Kunc, Physica Status Solidi (b) 198, 469 (1996).

3) “Band gap variation at the isostructural phase transitionof the wurtzite InN,” L. Bellaiche, K. Kunc and J.M. Besson, MRS Internet Journal Nitride Semiconductor Research 1, 114 (1996).

2) “Experimental investigation of X-ray resonant Compton profile in beryllium single-crystal,” L Bellaiche, Y. Garreau, and G. Lopias, Solid State Communications 94, 623 (1995).

1) “Investigation of electronic distribution in hexagonal BN by Compton scattering,” G. Lopias, R. Wentzcovitch, L. Bellaiche, J. Moscovici and S, Rabii, Physical Review B 49, 13342 (1994).