1998-2003 本科 中国科学技术大学物理系 （导师：林碧霞，傅竹西）
2003-2009 博士 美国Auburn University物理系 （导师：Jianjun Dong）
2019-至今 苏州大学物理科学与技术学院 教授
2017-2018 美国University of Arkansas物理系 Research Assistant Professor
2014-2017 美国University of Arkansas物理系 Research Associate （导师：Laurent Bellaiche）
2011-2013 比利时University of Liege物理系 Postdoctoral Researcher （导师：Matthieu Verstaete）
2009-2010 美国University of Texas at Arlington化学与生物化学系 （导师：Peter Kroll）
计算凝聚态物理。主要研究方向包括：
(1) 铁电、多铁体系：相变、磁电耦合机制、反铁电储能等。
(2) 热电和输运性质：玻尔兹曼方程、电声耦合、非谐声子等。
本课题组致力于发展和应用基于第一性原理的计算方法，如密度泛函理论（Density Functional Theory）、有效哈密顿方法（effective Hamiltonian method）等，研究与应用相关的材料基本性质。研究兴趣侧重于从机理上理解已知材料和设计具有特殊性质或可实现特殊功能的新材料，如铁电、多铁、磁性、热电材料等。
课题组负责人：许彬教授
在读博士生：
在读硕士生
Google Scholar
ResearcherID
Researchgate
Publications:
2019
[50] Bin Xu*, Olle Hellman, and L. Bellaiche, Revisiting controversies in the prototypical antiferroelectric PbZrO3, (submitted)
[49] Tao Ma#, Zhongming Fan#, Bin Xu, Tae-Hoon Kim, Laurent Bellaiche, Matthew J. Kramer, Xiaoli Tan*, and Lin Zhou*, Uncompensated Polarization in Incommensurate Modulations of Perovskite Antiferroelectrics, (submitted)
[48] Changsong Xu, Bin Xu*, Bertrand Dupe, and L. Bellaiche*, Magnetic Interactions in BiFeO3: a First-Principles Study, Phys. Rev. B 99, 104420 (2019)
[47] 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*, Giant Piezoelectricity of Sm-Doped Pb(Mg1/3Nb2/3)O3-PbTiO3 Single Crystals, Science (in press)
[46] Stuart R. Burns, Daniel Sando*, Bin Xu, Bertrand Dupe, Lachlan Russell, Richard Clements, Oliver H. C. Paull, Guochu Deng, Jan Seidel, Laurent Bellaiche, Nagarajan Valanoor, and Clemens Ulrich, Expansion of the spin cycloid in multiferroic BiFeO3 thin films, npj Quantum Materials, (in press)
[45] S. Omid Sayedaghaee, Bin Xu, Sergey Prosandeev, Charles Paillard, and L. Bellaiche, Novel Dynamical Magnetoelectric Effects in Multiferroic BiFeO3, Phys. Rev. Lett. 122, 097601 (2019)
[44] Jing Chen#, Bin Xu#, Xiao Qiang Liu, Ting Ting Gao, Laurent Bellaiche and Xiang Ming Chen, Symmetry modulation and enhanced multiferroic characteristics in Bi1-xNdxFeO3 ceramics, Adv. Funct. Mater. 29, 1806399 (2019)
2018
[43] Bin Xu*, Bertrand Dupe, Changsong Xu, Hongjun Xiang, and L. Bellaiche, Revisiting spin cycloids in multiferroic BiFeO3, Phys. Rev. B 98, 184420 (2018)
[42] Fang-Zhou Yao, Mao-Hua Zhang, Ke Wang, Jia-Jun Zhou, Feng Chen, Bin Xu, Fei Li, Yang Shen, Qing-Hua Zhang, Lin Gu, Xiao-Wen Zhang, Jing-Feng Li, Refreshing Piezoelectrics: Distinctive Role of Manganese in Lead-Free Perovskites, ACS Appl. Mater. Interfaces 10, 37298 (2018)
[41] Sergey Prosandeev, Bin Xu, L. Bellaiche, Polarization switching in the PbMg1/3Nb2/3O3 relaxor ferroelectric: An atomistic effective Hamiltonian study, Phys. Rev. B 98, 024105 (2018)
[40] David Edwards, Niall Browne, Kristina M. Holsgrove, Aaron B. Naden, Sayed O. Sayedaghaee, Bin Xu, Sergey Prosandeev, Dawei Wang, Dipanjan Mazumdar, Martial Duchamp, Arunava Gupta, Sergei V. Kalinin, Miryam Arredondo, Raymond G. P. McQuaid, Laurent Bellaiche, J. Marty Gregg and Amit Kumar, Giant resistive switching in mixed phase BiFeO3 via phase population control, Nanoscale 10, 17629 (2018)
[39] Yali Yang, Bin Xu, Changsong Xu, Wei Ren, and Laurent Bellaiche, Understanding and revisiting the most complex perovskite system via atomistic simulations, Phys. Rev. B 97, 174106 (2018)
[38] Hao Tian, Bin Xu, Jing Fan, and Hu Xu, The Intrinsic Role of Excess Electrons in Surface Reactions on Rutile TiO2 (110): Using Water and Oxygen as Probes, J. Phys. Chem. C 122, 8270 (2018)
[37] Naihua Miao, Bin Xu, Linggang Zhu, Jian Zhou, Zhimei Sun*, 2D Intrinsic Ferromagnets from van der Waals Antiferromagnets, J. Am. Chem. Soc. 140, 2417 (2018)
[36] Yurong Yang, Charles Paillard, Bin Xu, and L. Bellaiche, Photostriction and elasto-optic response in multiferroics and ferroelectrics from first principles, J. Phys.: Condens. Matter. 30, 073001 (2018)
[35] Jing Fan, Bin Xu, Jinzhu Zhao and Hu Xu, Controllable dissociation of H2O on CeO2 (111) surface, Phys. Chem. Chem. Phys. 20, 1575 (2018)
2017
[34] Naihua Miao, Bin Xu, Nicholas C Bristowe, Jian Zhou, Zhimei Sun*, Tunable Magnetism and Extraordinary Sunlight Absorbance in Indium Triphosphide Monolayer, J. Am. Chem. Soc. 139, 11125 (2017)
[33] Bin Xu*, Jorge Iniguez, and Laurent Bellaiche*, Designing lead-free antiferroelectrics for energy storage, Nat. Commun. 8 15682 (2017)
[32] Raad Haleoot, Charles Paillard, Thaneshwor P. Kaloni, Mehrshad Mehboudi, Bin Xu, L. Bellaiche, and Salvador Barraza-Lopez*, Photostrictive two-dimensional materials in the monochalcogenide family, Phys. Rev. Lett. 118, 227401 (2017)
[31] Bin Xu*, Vincent Garcia, Stephane Fusil, Manuel Bibes, and L. Bellaiche, Intrinsic polarization switching mechanisms in BiFeO3, Phys. Rev. B 95, 104104 (2017)
[30] Soren Boyn*, Julie Grollier, Gwendal Lecerf, Bin Xu, Nicolas Locatelli, Stephane Fusil, Stephanie Girod, Cecile Carretero, Karin Garcia, Stephane Xavier, Jean Tomas, Laurent Bellaiche, Manuel Bibes, Agnes Barthelemy, Sylvain Saighi, Vincent Garcia*, Learning through ferroelectric domain dynamics in solid-state synapses, Nat. Commun. 8, 14736 (2017)
[29] Ryan Nakamoto, Bin Xu*, Changsong Xu, Hu Xu, and L. Bellaiche*, Properties of rare-earth iron garnets from first principles, Phys. Rev. B 95, 024434 (2017)
[28] Naihua Miao, Jian Zhou, Baisheng Sa, Bin Xu, Zhimei Sun, Few-layer arsenic trichalcogenides: Emerging two-dimensional semiconductors with tunable indirect-direct band-gaps, J. Alloys Compd. 699, 554-560 (2017)
[27] Changsong Xu, Yang Li, Bin Xu, Jorge Iniguez, Wenhui Duan, and L. Bellaiche, Pressure-induced multiferroics via pseudo Jahn-Teller effects and novel couplings, Adv. Funct. Mater. 27, 1604513 (2017)
2016
[26] Bin Xu*, Charles Paillard, Brahim Dkhil and L. Bellaiche, Pinched hysteresis loop in defect-free materials, Phys. Rev. B 94, 140101(R) (2016)
[25] A. Correa,B. Xu, M. J. Verstraete and L. Vitali*, Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2, Nanoscale 8, 19148 (2016)
[24] Cequn Li, Jing Fan, Bin Xu, and Hu Xu, Surface Reactivity Enhancement by O2 Dissociation on a Single-layer MgO Film Deposited on Metal Substrate, J. Chem. Phys. 145, 164701 (2016)
[23] Zhijun Jiang, Yousra Nahas, Bin Xu, Sergey Prosandeev, Dawei Wang and L. Bellaiche, Special quasirandom structures for perovskite solid solutions, J. Phys.: Condens. Matter. 28, 475901 (2016)
[22] Kinnary Patel, Sergey Prosandeev, Yurong Yang, Bin Xu, Jorge I?n?iguez and L. Bellaiche, Atomistic mechanism leading to complex antiferroelectric and incommensurate perovskites, Phys. Rev. B 94, 054107 (2016)
[21] Qian Tao, Bastien Loret, Bin Xu, Xiaojun Yang, Carl Willem Rischau, Xiao Lin, Benoi?t Fauque?, Matthieu J. Verstraete, and Kamran Behnia, Nonmonotonic anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO3, Phys. Rev. B 94 035111 (2016)
[20] M. Ormaza, L. Fernandez, M. Ilyn, A. Magana, B. Xu, M. J. Verstraete, M. Gastaldo, M. A. Valbuena, P. Gargiani, A. Mugarza, A. Ayuela, L. Vitali, M. Blanco-Rey, F. Schiller, and J. E. Ortega, High temperature ferromagnetism in a GdAg2 monolayer, Nano Lett. 16 4230 (2016)
[19] Charles Paillard, Bin Xu, Brahim Dkhil, Gregory Geneste, and L. Bellaiche, Photostriction in ferroelectrics from density functional theory, Phys. Rev. Lett. 116 247401 (2016)
[18] Naihua Miao, Jian Zhou, Baisheng Sa, Bin Xu, and Zhimei Sun, Pressure-induced semimetal-semiconductor transition and enhancement of thermoelectric performance in α-MgAgSb, Appl. Phys. Lett. 108 213902 (2016)
[17] X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Cote, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacevic, A. Martin, C. Martins, M.J.T. Oliveira, S. Ponce, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, J.W. Zwanziger, Recent developments in the abinit software package, Comput. Phys. Commun. 205 106 (2016)
[16] Naihua Miao, Bin Xu, Nicholas C. Bristowe, Daniel I. Bilc, Matthieu J. Verstraete, and Philippe Ghosez, First-Principles Study of the Thermoelectric Properties of SrRuO3, J. Phys. Chem. C 120 9112 (2016)
[15] D. Sando, Bin Xu, L. Bellaiche, and V. Nagarajan, A multiferroic on the brink: Uncovering the nuances of strain-induced transitions in BiFeO3, Appl. Phys. Rev. 3 011106 (2016)
2015
[14] Bin Xu, Dawei Wang , Hong Jian Zhao, Jorge Iniguez, Xiang Ming Chen, and Laurent Bellaiche, Hybrid Improper Ferroelectricity in multiferroic superlattices: Finite-temperature Properties and Electric-field-driven Switching of Polarization and Magnetization, Adv. Funct. Mater. 25 3626 (2015)
[13] Bin Xu, Dawei Wang , Jorge Iniguez, and Laurent Bellaiche, Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions, Adv. Funct. Mater. 25 552 (2015)
[12] Changsong Xu, Bin Xu, Yurong Yang, Huafeng Dong, Artem R. Oganov, Shanying Wang, Wenhui Duan, Binglin Gu, and L. Bellaiche, Prediction of a stable post-post-perovskite structure from first principles, Phys. Rev. B 91 020101(R) (2015)
[11] Zhijun Jiang, Bin Xu, Fei Li, Dawei Wang, and C.-L. Jia, Electric dipole sheets in BaTiO3/BaZrO3 superlattices, Phys. Rev. B 91 014105 (2015)
2014
[10] Bin Xu* and Matthieu J. Verstraete, First Principles explanation of the positive Seebeck coefficient of lithium, Phys. Rev. Lett. 112 196603 (2014)
[9] Alonso L Miranda, Bin Xu, Olle Hellman, Aldo H Romero, and Matthieu Verstraete, Ab initio calculation of the thermal conductivity of indium antimonide, Semicond. Sci. Technol. 29 124002 (2014)
[8] Naihua Miao, Nicholas C Bristowe, Bin Xu, Matthieu Verstraete and Philippe Ghosez, First-principles study of the lattice dynamical properties of strontium ruthenate, J. Phys.: Condens. Matter. 26(3) 035401 (2014)
2005-2013
[7] Bin Xu* and Matthieu J. Verstraete, First-principles study of transport properties in Os and OsSi, Phys. Rev. B 87 134302 (2013)
[6] M. Ormaza, L. Fernandez, S. Lafuente, M. Corso, F. Schiller, B. Xu, M. Diakhate, M. J. Verstraete, and J. E. Ortega, LaAu2 and CeAu2 surface intermetallic compounds grown by reactive deposition on Au(111), Phys. Rev. B 88 125405 (2013)
[5] Bin Xu*, Jianjun Dong, Paul F. McMillan, Olga Shebanova, and Ashkan Salamat, Equilibrium and metastable phase transitions in silicon nitride at high pressure: a first-principles and experimental study, Phys. Rev. B 84 014113 (2011)
[4] Bin Xu*, Harold Stokes, and Jianjun Dong, First-principles calculation of kinetic barriers and metastability for the corundum-to-Rh2O3(II) transition in Al2O3, J. Phys.: Condens. Matter. 22 (31), 315403 (2010)
[3] Denis Machon, Paul F. McMillan, Bin Xu, and Jianjun Dong, High-pressure study of β-to-α transition in Ga2O3, Phys. Rev. B 73, 094125 (2006)
[2] Emmanuel Soignard, Denis Machon, Paul F. McMillan, Jianjun Dong, Bin Xu, and Kurt Leinenweber, Spinel-Structured Gallium Oxynitride (Ga3O3N) Synthesis and Characterization: An Experimental and theoretical Study, Chem. Mater. 17 (22), 5465, (2005)
[1] R. Rao, A. M. Rao, B. Xu, J. Dong, S. Sharma, and M. K. Sunkara, Blueshifted Raman scattering and its correlation with the [110] growth direction in gallium oxide nanowires, J. Appl. Phys. 98(9), 094312, (2005)
Presentations:
Invited talks:
[6] Electric field control of magnetism in rare-earth-substituted BiFeO3, The 8th Asia Pacific Center for Theoretical Physics (APCTP) Workshop on Multiferroics, Shanghai, China (October, 2016)
[5] Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions, Electronic Materials and Applications 2015, Orlando, FL, USA (January, 2015)
[4] Metastable phase transition in silicon nitride at high pressure: A first-principles and experimental study, Recent Advances in Spectromicroscopy: Experimental and Theoretical Tools, Mons, Belgium (September, 2013)
[3] Ab initio calculation of thermoelectric properties using abinit, 6th International ABINIT Developer Workshop, Dinard, France (April, 2013)
[2] Ab initio thermoelectric properties, Vibrational Coupling: most important, often ignored, and a challenge for ab-initio, Lausanne, Switzerland (November, 2012)
[1] Theoretical Study on the Thermodynamic Properties of Al2O3 and Si3N4 at High Pressure, 13th International IUPAC Conference on High Temperature Materials Chemistry (HTMC-13), University of California at Davis, CA (September, 2009)
Contributed talks:
[16] Designing lead-free antiferroelectrics for energy storage, APS March Meeting, Los Angeles (March, 2018)
[15] Spin cycloids in multiferroic BiFeO3 thin films, 2018 Workshop on the Fundamental Physics of Ferroelectrics, Washington D.C. (January, 2018)
[14] Designing lead-free antiferroelectrics for energy storage, The 14th International Meeting on Ferroelectricity, San Antonio, Texas (September, 2017)
[13] Pinched hysteresis loop in defect-free materials, APS March Meeting, New Orleans, Louisiana (March, 2017)
[12] Intrinsic polarization switching mechanisms in BiFeO3, 2017 Workshop on the Fundamental Physics of Ferroelectrics, Williamsburg, VA (January, 2017)
[11] Control of magnetism by electric field in rare-earth-substituted BiFeO3, 33rd International Conference on the Physics of Semiconductors, Beijing, China (August, 2016)
[10] Designing lead-free antiferroelectrics for energy storage, 2016 Workshop on the Fundamental Physics of Ferroelectrics, Washington D.C. (January, 2016)
[9] First Principles explanation of the positive Seebeck coefficient of lithium, 18th ETSF Workshop on Electronic Excitations, Luxembourg (October, 2013)
[8] Ab initio thermoelectric properties, ETSF Young Researchers’ Meeting 2013, Budapest, Hungary (May, 2013)
[7] First-Principles Seebeck Calculation: Implementing a general formula for the calculation of the Seebeck coefficient from first-principles, Fourth International Oxide Workshop, Santander, Spain (May, 2012)
[6] First-Principles Study of Electron-Phonon Coupling in STO, 16th ETSF Workshop on Electronic Excitations, Turin, Italy (September, 2011)
[5] First-Principles Study of Electron-Phonon Coupling in STO and 2DEG, Third International Oxide Workshop, Olbia, Italy (May, 2011)
[4] Oxidation Mechanism in SiCO: First-Principles Study of O2 Diffusion and Reaction, Fifth International Meeting on Polymer Derived Ceramics and Related Materials, Boulder, Colorado (August, 2010)
[3] Theoretical Study of Transformation Mechanism for the Corundum-to-Rh2O3(II) Transition in Al2O3 (Selected student presentation), COMPRES Annual Meeting, Bretton Woods, New Hampshire (June, 2009)
[2] First-Principles Calculations of Thermodynamic Properties and Pressure-Induced Phase Transitions in Ga2O3 and Al2O3, APS March Meeting, Denver, Colorado (March, 2007)
[1] First-Principles Study of High-Pressure Phase Transitions in Si3N4, APS March Meeting, Baltimore, Maryland (March, 2006)
Invited seminars:
[6] Electric control of magnetism and energy storage in rare-earth-substituted BiFeO3,Department of Physics, Fudan University, Shanghai, China (April, 2018)
[5] Novel applications of ferroelectrics: towards artificial neural network & energy storage, Department of Physics, University of Arkansas, Fayetteville, Arkansas, USA (October, 2017)
[4] Rare-earth-substituted BiFeO3: spice up the ‘holy grail’ of multiferroics, School of Energy, Soochow University, Suzhou, China (May, 2017)
[3] Rare-earth-substituted BiFeO3: spice up the ‘holy grail’ of multiferroics, School of Materials Science and Engineering, Beihang University, Beijing, China (May, 2017)
[2] Electric field control of magnetism in rare-earth-substituted BiFeO3, School of Materials Science and Engineering, Zhejiang University, Hangzhou, China (July, 2016)
[1] Calculation of thermoelectric properties from first principles, School of Physics, Beijing Institute of Technology, Beijing, China (July, 2013)
课题组致力于凝聚态物理方向的计算研究，注重计算方法的开发和应用第一性原理方法解决前沿问题，与国内外高水平理论和实验组保持密切合作。
招收博士/硕士研究生
欢迎对计算感兴趣的同学报考并加入课题组。具体要求：
1）物理，材料，化学，或计算机背景
2）不要求第一性原理计算研究经验；有相关研究经验优先考虑
3）不要求编程经验；有编程经验优先考虑
4）对学习和工作积极主动
招收本科生
欢迎对科研有兴趣的本科同学来课题组学习交流。
课题组与国外多个知名理论研究组有良好的合作关系，可推荐联合培养、交流或出国深造。
欢迎来信垂询！(binxu19@suda.edu.cn)
1998-2003 本科 中国科学技术大学物理系 （导师：林碧霞，傅竹西）
2003-2009 博士 美国Auburn University物理系 （导师：Jianjun Dong）
2019-至今 苏州大学物理科学与技术学院 教授
2017-2018 美国University of Arkansas物理系 Research Assistant Professor
2014-2017 美国University of Arkansas物理系 Research Associate （导师：Laurent Bellaiche）
2011-2013 比利时University of Liege物理系 Postdoctoral Researcher （导师：Matthieu Verstaete）
2009-2010 美国University of Texas at Arlington化学与生物化学系 （导师：Peter Kroll）
计算凝聚态物理。主要研究方向包括：
(1) 铁电、多铁体系：相变、磁电耦合机制、反铁电储能等。
(2) 热电和输运性质：玻尔兹曼方程、电声耦合、非谐声子等。
本课题组致力于发展和应用基于第一性原理的计算方法，如密度泛函理论（Density Functional Theory）、有效哈密顿方法（effective Hamiltonian method）等，研究与应用相关的材料基本性质。研究兴趣侧重于从机理上理解已知材料和设计具有特殊性质或可实现特殊功能的新材料，如铁电、多铁、磁性、热电材料等。
课题组负责人：许彬教授
在读博士生：
在读硕士生
Google Scholar
ResearcherID
Researchgate
Publications:
2019
[50] Bin Xu*, Olle Hellman, and L. Bellaiche, Revisiting controversies in the prototypical antiferroelectric PbZrO3, (submitted)
[49] Tao Ma#, Zhongming Fan#, Bin Xu, Tae-Hoon Kim, Laurent Bellaiche, Matthew J. Kramer, Xiaoli Tan*, and Lin Zhou*, Uncompensated Polarization in Incommensurate Modulations of Perovskite Antiferroelectrics, (submitted)
[48] Changsong Xu, Bin Xu*, Bertrand Dupe, and L. Bellaiche*, Magnetic Interactions in BiFeO3: a First-Principles Study, Phys. Rev. B 99, 104420 (2019)
[47] 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*, Giant Piezoelectricity of Sm-Doped Pb(Mg1/3Nb2/3)O3-PbTiO3 Single Crystals, Science (in press)
[46] Stuart R. Burns, Daniel Sando*, Bin Xu, Bertrand Dupe, Lachlan Russell, Richard Clements, Oliver H. C. Paull, Guochu Deng, Jan Seidel, Laurent Bellaiche, Nagarajan Valanoor, and Clemens Ulrich, Expansion of the spin cycloid in multiferroic BiFeO3 thin films, npj Quantum Materials, (in press)
[45] S. Omid Sayedaghaee, Bin Xu, Sergey Prosandeev, Charles Paillard, and L. Bellaiche, Novel Dynamical Magnetoelectric Effects in Multiferroic BiFeO3, Phys. Rev. Lett. 122, 097601 (2019)
[44] Jing Chen#, Bin Xu#, Xiao Qiang Liu, Ting Ting Gao, Laurent Bellaiche and Xiang Ming Chen, Symmetry modulation and enhanced multiferroic characteristics in Bi1-xNdxFeO3 ceramics, Adv. Funct. Mater. 29, 1806399 (2019)
2018
[43] Bin Xu*, Bertrand Dupe, Changsong Xu, Hongjun Xiang, and L. Bellaiche, Revisiting spin cycloids in multiferroic BiFeO3, Phys. Rev. B 98, 184420 (2018)
[42] Fang-Zhou Yao, Mao-Hua Zhang, Ke Wang, Jia-Jun Zhou, Feng Chen, Bin Xu, Fei Li, Yang Shen, Qing-Hua Zhang, Lin Gu, Xiao-Wen Zhang, Jing-Feng Li, Refreshing Piezoelectrics: Distinctive Role of Manganese in Lead-Free Perovskites, ACS Appl. Mater. Interfaces 10, 37298 (2018)
[41] Sergey Prosandeev, Bin Xu, L. Bellaiche, Polarization switching in the PbMg1/3Nb2/3O3 relaxor ferroelectric: An atomistic effective Hamiltonian study, Phys. Rev. B 98, 024105 (2018)
[40] David Edwards, Niall Browne, Kristina M. Holsgrove, Aaron B. Naden, Sayed O. Sayedaghaee, Bin Xu, Sergey Prosandeev, Dawei Wang, Dipanjan Mazumdar, Martial Duchamp, Arunava Gupta, Sergei V. Kalinin, Miryam Arredondo, Raymond G. P. McQuaid, Laurent Bellaiche, J. Marty Gregg and Amit Kumar, Giant resistive switching in mixed phase BiFeO3 via phase population control, Nanoscale 10, 17629 (2018)
[39] Yali Yang, Bin Xu, Changsong Xu, Wei Ren, and Laurent Bellaiche, Understanding and revisiting the most complex perovskite system via atomistic simulations, Phys. Rev. B 97, 174106 (2018)
[38] Hao Tian, Bin Xu, Jing Fan, and Hu Xu, The Intrinsic Role of Excess Electrons in Surface Reactions on Rutile TiO2 (110): Using Water and Oxygen as Probes, J. Phys. Chem. C 122, 8270 (2018)
[37] Naihua Miao, Bin Xu, Linggang Zhu, Jian Zhou, Zhimei Sun*, 2D Intrinsic Ferromagnets from van der Waals Antiferromagnets, J. Am. Chem. Soc. 140, 2417 (2018)
[36] Yurong Yang, Charles Paillard, Bin Xu, and L. Bellaiche, Photostriction and elasto-optic response in multiferroics and ferroelectrics from first principles, J. Phys.: Condens. Matter. 30, 073001 (2018)
[35] Jing Fan, Bin Xu, Jinzhu Zhao and Hu Xu, Controllable dissociation of H2O on CeO2 (111) surface, Phys. Chem. Chem. Phys. 20, 1575 (2018)
2017
[34] Naihua Miao, Bin Xu, Nicholas C Bristowe, Jian Zhou, Zhimei Sun*, Tunable Magnetism and Extraordinary Sunlight Absorbance in Indium Triphosphide Monolayer, J. Am. Chem. Soc. 139, 11125 (2017)
[33] Bin Xu*, Jorge Iniguez, and Laurent Bellaiche*, Designing lead-free antiferroelectrics for energy storage, Nat. Commun. 8 15682 (2017)
[32] Raad Haleoot, Charles Paillard, Thaneshwor P. Kaloni, Mehrshad Mehboudi, Bin Xu, L. Bellaiche, and Salvador Barraza-Lopez*, Photostrictive two-dimensional materials in the monochalcogenide family, Phys. Rev. Lett. 118, 227401 (2017)
[31] Bin Xu*, Vincent Garcia, Stephane Fusil, Manuel Bibes, and L. Bellaiche, Intrinsic polarization switching mechanisms in BiFeO3, Phys. Rev. B 95, 104104 (2017)
[30] Soren Boyn*, Julie Grollier, Gwendal Lecerf, Bin Xu, Nicolas Locatelli, Stephane Fusil, Stephanie Girod, Cecile Carretero, Karin Garcia, Stephane Xavier, Jean Tomas, Laurent Bellaiche, Manuel Bibes, Agnes Barthelemy, Sylvain Saighi, Vincent Garcia*, Learning through ferroelectric domain dynamics in solid-state synapses, Nat. Commun. 8, 14736 (2017)
[29] Ryan Nakamoto, Bin Xu*, Changsong Xu, Hu Xu, and L. Bellaiche*, Properties of rare-earth iron garnets from first principles, Phys. Rev. B 95, 024434 (2017)
[28] Naihua Miao, Jian Zhou, Baisheng Sa, Bin Xu, Zhimei Sun, Few-layer arsenic trichalcogenides: Emerging two-dimensional semiconductors with tunable indirect-direct band-gaps, J. Alloys Compd. 699, 554-560 (2017)
[27] Changsong Xu, Yang Li, Bin Xu, Jorge Iniguez, Wenhui Duan, and L. Bellaiche, Pressure-induced multiferroics via pseudo Jahn-Teller effects and novel couplings, Adv. Funct. Mater. 27, 1604513 (2017)
2016
[26] Bin Xu*, Charles Paillard, Brahim Dkhil and L. Bellaiche, Pinched hysteresis loop in defect-free materials, Phys. Rev. B 94, 140101(R) (2016)
[25] A. Correa,B. Xu, M. J. Verstraete and L. Vitali*, Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2, Nanoscale 8, 19148 (2016)
[24] Cequn Li, Jing Fan, Bin Xu, and Hu Xu, Surface Reactivity Enhancement by O2 Dissociation on a Single-layer MgO Film Deposited on Metal Substrate, J. Chem. Phys. 145, 164701 (2016)
[23] Zhijun Jiang, Yousra Nahas, Bin Xu, Sergey Prosandeev, Dawei Wang and L. Bellaiche, Special quasirandom structures for perovskite solid solutions, J. Phys.: Condens. Matter. 28, 475901 (2016)
[22] Kinnary Patel, Sergey Prosandeev, Yurong Yang, Bin Xu, Jorge I?n?iguez and L. Bellaiche, Atomistic mechanism leading to complex antiferroelectric and incommensurate perovskites, Phys. Rev. B 94, 054107 (2016)
[21] Qian Tao, Bastien Loret, Bin Xu, Xiaojun Yang, Carl Willem Rischau, Xiao Lin, Benoi?t Fauque?, Matthieu J. Verstraete, and Kamran Behnia, Nonmonotonic anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO3, Phys. Rev. B 94 035111 (2016)
[20] M. Ormaza, L. Fernandez, M. Ilyn, A. Magana, B. Xu, M. J. Verstraete, M. Gastaldo, M. A. Valbuena, P. Gargiani, A. Mugarza, A. Ayuela, L. Vitali, M. Blanco-Rey, F. Schiller, and J. E. Ortega, High temperature ferromagnetism in a GdAg2 monolayer, Nano Lett. 16 4230 (2016)
[19] Charles Paillard, Bin Xu, Brahim Dkhil, Gregory Geneste, and L. Bellaiche, Photostriction in ferroelectrics from density functional theory, Phys. Rev. Lett. 116 247401 (2016)
[18] Naihua Miao, Jian Zhou, Baisheng Sa, Bin Xu, and Zhimei Sun, Pressure-induced semimetal-semiconductor transition and enhancement of thermoelectric performance in α-MgAgSb, Appl. Phys. Lett. 108 213902 (2016)
[17] X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Cote, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacevic, A. Martin, C. Martins, M.J.T. Oliveira, S. Ponce, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, J.W. Zwanziger, Recent developments in the abinit software package, Comput. Phys. Commun. 205 106 (2016)
[16] Naihua Miao, Bin Xu, Nicholas C. Bristowe, Daniel I. Bilc, Matthieu J. Verstraete, and Philippe Ghosez, First-Principles Study of the Thermoelectric Properties of SrRuO3, J. Phys. Chem. C 120 9112 (2016)
[15] D. Sando, Bin Xu, L. Bellaiche, and V. Nagarajan, A multiferroic on the brink: Uncovering the nuances of strain-induced transitions in BiFeO3, Appl. Phys. Rev. 3 011106 (2016)
2015
[14] Bin Xu, Dawei Wang , Hong Jian Zhao, Jorge Iniguez, Xiang Ming Chen, and Laurent Bellaiche, Hybrid Improper Ferroelectricity in multiferroic superlattices: Finite-temperature Properties and Electric-field-driven Switching of Polarization and Magnetization, Adv. Funct. Mater. 25 3626 (2015)
[13] Bin Xu, Dawei Wang , Jorge Iniguez, and Laurent Bellaiche, Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions, Adv. Funct. Mater. 25 552 (2015)
[12] Changsong Xu, Bin Xu, Yurong Yang, Huafeng Dong, Artem R. Oganov, Shanying Wang, Wenhui Duan, Binglin Gu, and L. Bellaiche, Prediction of a stable post-post-perovskite structure from first principles, Phys. Rev. B 91 020101(R) (2015)
[11] Zhijun Jiang, Bin Xu, Fei Li, Dawei Wang, and C.-L. Jia, Electric dipole sheets in BaTiO3/BaZrO3 superlattices, Phys. Rev. B 91 014105 (2015)
2014
[10] Bin Xu* and Matthieu J. Verstraete, First Principles explanation of the positive Seebeck coefficient of lithium, Phys. Rev. Lett. 112 196603 (2014)
[9] Alonso L Miranda, Bin Xu, Olle Hellman, Aldo H Romero, and Matthieu Verstraete, Ab initio calculation of the thermal conductivity of indium antimonide, Semicond. Sci. Technol. 29 124002 (2014)
[8] Naihua Miao, Nicholas C Bristowe, Bin Xu, Matthieu Verstraete and Philippe Ghosez, First-principles study of the lattice dynamical properties of strontium ruthenate, J. Phys.: Condens. Matter. 26(3) 035401 (2014)
2005-2013
[7] Bin Xu* and Matthieu J. Verstraete, First-principles study of transport properties in Os and OsSi, Phys. Rev. B 87 134302 (2013)
[6] M. Ormaza, L. Fernandez, S. Lafuente, M. Corso, F. Schiller, B. Xu, M. Diakhate, M. J. Verstraete, and J. E. Ortega, LaAu2 and CeAu2 surface intermetallic compounds grown by reactive deposition on Au(111), Phys. Rev. B 88 125405 (2013)
[5] Bin Xu*, Jianjun Dong, Paul F. McMillan, Olga Shebanova, and Ashkan Salamat, Equilibrium and metastable phase transitions in silicon nitride at high pressure: a first-principles and experimental study, Phys. Rev. B 84 014113 (2011)
[4] Bin Xu*, Harold Stokes, and Jianjun Dong, First-principles calculation of kinetic barriers and metastability for the corundum-to-Rh2O3(II) transition in Al2O3, J. Phys.: Condens. Matter. 22 (31), 315403 (2010)
[3] Denis Machon, Paul F. McMillan, Bin Xu, and Jianjun Dong, High-pressure study of β-to-α transition in Ga2O3, Phys. Rev. B 73, 094125 (2006)
[2] Emmanuel Soignard, Denis Machon, Paul F. McMillan, Jianjun Dong, Bin Xu, and Kurt Leinenweber, Spinel-Structured Gallium Oxynitride (Ga3O3N) Synthesis and Characterization: An Experimental and theoretical Study, Chem. Mater. 17 (22), 5465, (2005)
[1] R. Rao, A. M. Rao, B. Xu, J. Dong, S. Sharma, and M. K. Sunkara, Blueshifted Raman scattering and its correlation with the [110] growth direction in gallium oxide nanowires, J. Appl. Phys. 98(9), 094312, (2005)
Presentations:
Invited talks:
[6] Electric field control of magnetism in rare-earth-substituted BiFeO3, The 8th Asia Pacific Center for Theoretical Physics (APCTP) Workshop on Multiferroics, Shanghai, China (October, 2016)
[5] Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions, Electronic Materials and Applications 2015, Orlando, FL, USA (January, 2015)
[4] Metastable phase transition in silicon nitride at high pressure: A first-principles and experimental study, Recent Advances in Spectromicroscopy: Experimental and Theoretical Tools, Mons, Belgium (September, 2013)
[3] Ab initio calculation of thermoelectric properties using abinit, 6th International ABINIT Developer Workshop, Dinard, France (April, 2013)
[2] Ab initio thermoelectric properties, Vibrational Coupling: most important, often ignored, and a challenge for ab-initio, Lausanne, Switzerland (November, 2012)
[1] Theoretical Study on the Thermodynamic Properties of Al2O3 and Si3N4 at High Pressure, 13th International IUPAC Conference on High Temperature Materials Chemistry (HTMC-13), University of California at Davis, CA (September, 2009)
Contributed talks:
[16] Designing lead-free antiferroelectrics for energy storage, APS March Meeting, Los Angeles (March, 2018)
[15] Spin cycloids in multiferroic BiFeO3 thin films, 2018 Workshop on the Fundamental Physics of Ferroelectrics, Washington D.C. (January, 2018)
[14] Designing lead-free antiferroelectrics for energy storage, The 14th International Meeting on Ferroelectricity, San Antonio, Texas (September, 2017)
[13] Pinched hysteresis loop in defect-free materials, APS March Meeting, New Orleans, Louisiana (March, 2017)
[12] Intrinsic polarization switching mechanisms in BiFeO3, 2017 Workshop on the Fundamental Physics of Ferroelectrics, Williamsburg, VA (January, 2017)
[11] Control of magnetism by electric field in rare-earth-substituted BiFeO3, 33rd International Conference on the Physics of Semiconductors, Beijing, China (August, 2016)
[10] Designing lead-free antiferroelectrics for energy storage, 2016 Workshop on the Fundamental Physics of Ferroelectrics, Washington D.C. (January, 2016)
[9] First Principles explanation of the positive Seebeck coefficient of lithium, 18th ETSF Workshop on Electronic Excitations, Luxembourg (October, 2013)
[8] Ab initio thermoelectric properties, ETSF Young Researchers’ Meeting 2013, Budapest, Hungary (May, 2013)
[7] First-Principles Seebeck Calculation: Implementing a general formula for the calculation of the Seebeck coefficient from first-principles, Fourth International Oxide Workshop, Santander, Spain (May, 2012)
[6] First-Principles Study of Electron-Phonon Coupling in STO, 16th ETSF Workshop on Electronic Excitations, Turin, Italy (September, 2011)
[5] First-Principles Study of Electron-Phonon Coupling in STO and 2DEG, Third International Oxide Workshop, Olbia, Italy (May, 2011)
[4] Oxidation Mechanism in SiCO: First-Principles Study of O2 Diffusion and Reaction, Fifth International Meeting on Polymer Derived Ceramics and Related Materials, Boulder, Colorado (August, 2010)
[3] Theoretical Study of Transformation Mechanism for the Corundum-to-Rh2O3(II) Transition in Al2O3 (Selected student presentation), COMPRES Annual Meeting, Bretton Woods, New Hampshire (June, 2009)
[2] First-Principles Calculations of Thermodynamic Properties and Pressure-Induced Phase Transitions in Ga2O3 and Al2O3, APS March Meeting, Denver, Colorado (March, 2007)
[1] First-Principles Study of High-Pressure Phase Transitions in Si3N4, APS March Meeting, Baltimore, Maryland (March, 2006)
Invited seminars:
[6] Electric control of magnetism and energy storage in rare-earth-substituted BiFeO3,Department of Physics, Fudan University, Shanghai, China (April, 2018)
[5] Novel applications of ferroelectrics: towards artificial neural network & energy storage, Department of Physics, University of Arkansas, Fayetteville, Arkansas, USA (October, 2017)
[4] Rare-earth-substituted BiFeO3: spice up the ‘holy grail’ of multiferroics, School of Energy, Soochow University, Suzhou, China (May, 2017)
[3] Rare-earth-substituted BiFeO3: spice up the ‘holy grail’ of multiferroics, School of Materials Science and Engineering, Beihang University, Beijing, China (May, 2017)
[2] Electric field control of magnetism in rare-earth-substituted BiFeO3, School of Materials Science and Engineering, Zhejiang University, Hangzhou, China (July, 2016)
[1] Calculation of thermoelectric properties from first principles, School of Physics, Beijing Institute of Technology, Beijing, China (July, 2013)
课题组致力于凝聚态物理方向的计算研究，注重计算方法的开发和应用第一性原理方法解决前沿问题，与国内外高水平理论和实验组保持密切合作。
招收博士/硕士研究生
欢迎对计算感兴趣的同学报考并加入课题组。具体要求：
1）物理，材料，化学，或计算机背景
2）不要求第一性原理计算研究经验；有相关研究经验优先考虑
3）不要求编程经验；有编程经验优先考虑
4）对学习和工作积极主动
招收本科生
欢迎对科研有兴趣的本科同学来课题组学习交流。
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