许彬 (Bin XU)

特聘教授 | 博士生导师
物理科学与技术学院
www.优德88.cpm 本部，物理科技楼109
binxu19[at]suda[dot]edu[dot]cn

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• 国家自然科学基金面上项目（主持，2021-2024）
• 国家自然科学基金国际(地区)合作交流NSFC-FNRS(中比)项目（主持，2024-2025）
• 江苏省自然科学基金面上项目（主持，2020-2023）
• 江苏省双创人才（主持，2020-2023）
• www.优德88.cpm 特聘教授启动经费（主持）
• 江苏省自然科学基金重大项目（2022-2024）
• 江苏省双创团队（2022-2025）

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。

Our research is to use first-principles-based techniques such as density functional theory, effective Hamiltonian, and phenomenological method to study materials of fundamental and technological interests. I am interested in understanding and designing materials with intriguing properties and functionalities, e.g., ferroelectrics, multiferroics, and thermoelectrics. Another goal is to develop or improve computational methodologies to achieve state-of-the-art accuracy and efficiency.

• 课题组负责人:许彬（教授） |PI:Prof. Bin XU
• 在读博士生:范宁波 马雪 |Ph.D. student:Ningbo FAN, Xue MA
• 在读硕士生:匡均琳 夏梦慧 陈诗巍 |Master student:Junlin KUANG, Menghui XIA, Shiwei CHEN
• 在读本科生:顾帅 朱熠尘 |Undergraduate student:Shuai GU, Yichen ZHU
• 已毕业学生:王鑫 (博士,2024) 徐世纪 (硕士,2024) 罗海峰 (硕士,2024) 张业辉 (硕士,2022) 李思垠 (学士,2023) 黄殿程 (学士,2021) |Graduated student:Xin WANG (Ph.D.,2024), Shiji XU (M.S.,2024), Haifeng LUO (M.S.,2024), Yehui ZHANG (M.S.,2022), Siyin LI (B.S.,2023), Diancheng HUANG (B.S.,2021)

• 2021-至今- 理论力学（本科课程） |2021 - present- Classical Mechanics (Undergraduate level)
• 2019 秋季- 固体物理学（本科课程） |2019 Fall- Solid State Physics (Undergraduate level)
• 2020 秋季- 纳米科学与技术（本科课程） |2020 Fall- Nano Science and Technology (Undergraduate level)
• 2020-2022- 材料物理与化学研究进展（讲座，研究生课程） |2020-2022- Advances in Materials Physics and Chemistry (Lecture, Graduate level)
• 2019 春季- 专业英语（讲座，研究生课程） |2019 Spring- Scientific writing (Lecture, Graduate level)

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Selected Publications

• Electric Control of Magnetism in Multiferroic Rare-Earth-Substituted BiFeO3 with Ferrielectricity
  Shiji Xu,Xin Wang, L. Bellaiche, andBin Xu*
  Phys. Rev. Lett. 133, 046801 (2024)
• Origin of negative electrocaloric effect in Pnma-type antiferroelectric perovskites
  Ningbo Fan, Jorge Íñiguez, L. Bellaiche, andBin Xu*
  Phys. Rev. B 106, 224107 (2022)
• Finite-Temperature Dynamics in Cesium Lead Iodide Halide Perovskite
  Xin Wang, Kinnary Patel, Sergey Prosandeev,Yehui Zhang, Chonggui Zhong*,Bin Xu*, Laurent Bellaiche
  Adv. Funct. Mater. 31, 2106264 (2021)
• First-principles study of spin spirals in the multiferroic BiFeO3
  Bin Xu#*, Sebastian Meyer#, Matthieu J. Verstraete, Laurent Bellaiche, and Bertrand Dupé
  Phys. Rev. B 103, 214423 (2021)
• Designing lead-free antiferroelectrics for energy storage
  Bin Xu*, Jorge Íñiguez, and Laurent Bellaiche*
  Nat. Commun. 8 15682 (2017)
• 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
  Adv. Funct. Mater. 25 3626 (2015)
• Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions
  Bin Xu, Dawei Wang, Jorge Íñiguez, and Laurent Bellaiche
  Adv. Funct. Mater. 25 552 (2015)
• First Principles explanation of the positive Seebeck coefficient of lithium
  Bin Xuand Matthieu J. Verstraete
  Phys. Rev. Lett. 112 196603 (2014)

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Full list of Publications

2024

1. Electric Control of Magnetism in Multiferroic Rare-Earth-Substituted BiFeO3 with Ferrielectricity
   Shiji Xu,Xin Wang, L. Bellaiche, andBin Xu*
   Phys. Rev. Lett. 133, 046801 (2024)
2. Non-volatile magnon transport in a single domain multiferroic
   Sajid Husain#*, Isaac Harris#, Peter Meisenheimer, Sukriti Mantri, Xinyan Li, Maya Ramesh, Piush Behera, Hossein Taghinejad, Jaegyu Kim, Pravin Kavle, Shiyu Zhou, Tae Yeon Kim, Hongrui Zhang, Paul Stevenson, James G. Analytis, Darrell Schlom, Sayeef Salahuddin, Jorge Íñiguez-González,Bin Xu, Lane W. Martin, Lucas Caretta, Yimo Han, Laurent Bellaiche, Zhi Yao* and Ramamoorthy Ramesh*
   Nat. Commun. 15, 5966 (2024)
3. Strain-dependent spin Hall magnetoresistance in the multiferroic antiferromagnet BiFeO3
   D. Sando#*, S. Chen#, O. Paull,B. Xu, J. J. L. van Rijn, C. Xu,S. Xu, F. Appert, J. Juraszek, L. Bellaiche, V. Nagarajan, and T. Banerjee*
   Phys. Rev. Materials 8, L071401 (2024)
4. Cross-caloric effect in multiferroic bismuth ferrite
   Siyin Li,Ningbo Fan*, L. Bellaiche, andBin Xu*
   Phys. Rev. B 109, 214110 (2024)
5. Engineering magnetic domain wall energies in BiFeO3 via epitaxial strain: A route to assess skyrmionic stabilities in multiferroics from first principles
   Sebastian Meyer#*,Bin Xu#, Laurent Bellaiche, and Bertrand Dupé
   Phys. Rev. B 109, 184431 (2024)
6. Room-temperature stabilizing strongly competing ferrielectric and antiferroelectric phases in PbZrO3 by strain-mediated phase separation
   Ziyi Yu,Ningbo Fan, Zhengqian Fu*, Biao He, Shiguang Yan, Henghui Cai, Xuefeng Chen, Linlin Zhang, Yuanyuan Zhang,Bin Xu, Genshui Wang*, and Fangfang Xu*
   Nat. Commun. 15, 3438 (2024)
7. Sulfidation-Induced Surface Local Electronic and Atomic Structures in a Silver Catalyst Enables Silicon Photocathode for Selective and Efficient Photoelectrochemical CO2 Reduction
   Yuquan Wu#,Ningbo Fan#, Zhihe Wei*, Junxia Shen, Cong Chen,Bin Xu*, Yang Peng, Mingrong Shen, and Ronglei Fan*
   ACS Appl. Mater. Interfaces 16, 21868 (2024)
8. Critical enhancement of thermoelectric properties with doping-induced second-order ferroelectric transition in BaTiO3
   Haifeng LuoandBin Xu*
   Phys. Rev. B 109, 054114 (2024)
9. Accelerating Charge Kinetics in Photocatalytic CO2 Reduction by Modulating the Cobalt Coordination in Heterostructures of Cadmium Sulfide/Metal–Organic Layer
   Yanhui Su#, Qiaoqiao Mu#,Ningbo Fan#, Zhihe Wei, Weiyi Pan, Zhangyi Zheng, Daqi Song, Hao Sun, Yuebin Lian,Bin Xu, Wenjun Yang*, Zhao Deng, Yang Peng*
   Small 2024, 2312020 (2024)
10. Sliding-mediated ferroelectric phase transition in CuInP2S6 under pressure
    Zhou Zhou, Jun-Jie Zhang, Gemma F. Turner, Stephen A. Moggach*, Yulia Lekina, Samuel Morris, Shun Wang, Yiqi Hu, Qiankun Li, Jinshuo Xue, Zhijian Feng, Qingyu Yan, Yuyan Weng,Bin Xu, Yong Fang, Ze Xiang Shen, Liang Fang*, Shuai Dong*, Lu You*
    Appl. Phys. Rev. 11, 011414 (2024)
11. Antiferroelectric oxide thin-films: Fundamentals, properties, and applications
    Yangyang Si, Tianfu Zhang, Chenhan Liu, Sujit Das*,Bin Xu, Roman G. Burkovsky*, Xian-Kui Wei*, Zuhuang Chen*
    Prog. Mater. Sci. 142, 101231 (2024)



2023

12. Low voltage-driven high-performance thermal switching in antiferroelectrics PbZrO3 thin films
    Chenhan Liu#, Yangyang Si#, Hua Zhang#, Chao Wu, Shiqing Deng, Yongqi Dong, Yijie Li, Meng Zhuo,Ningbo Fan,Bin Xu, Ping Lu, Lifa Zhang, Xi Lin, Xingjun Liu, Juekuan Yang, Zhenlin Luo, Sujit Das, Laurent Bellaiche, Yunfei Chen*, and Zuhuang Chen*
    Science 382, 1265 (2023)
13. Multiferroicity in Ga-substituted LuFeO3: A first-principles study
    Xin Wang, Yehui Zhang, Shiji Xu, Xiang Ming Chen*, Laurent Bellaiche, andBin Xu*
    Phys. Rev. Materials 7, 114406 (2023)
14. Nonpolar 1T-to-1T′ order-disorder transition in a MoS2 monolayer
    Xue Ma,Ningbo Fan, Jinzhu Zhao, andBin Xu*
    Phys. Rev. B 108, 184101 (2023)
15. Ferroelectric phase transition in a 1T monolayer of MoTe2: A first-principles study
    Li-Bin Wan,Bin Xu, Peng Chen, and Jin-Zhu Zhao*
    Phys. Rev. B 108, 165430 (2023)
16. Tuning the Multiferroic Properties of BiFeO3 under Uniaxial Strain
    P. Hemme, J-C. Philippe, A. Medeiros, A Alekhin, S. Houver, Y. Gallais, A. Sacuto, A. Forget, D. Colson, S. Mantri,B. Xu, L. Bellaiche, and M. Cazayous
    Phys. Rev. Lett. 131, 116801 (2023)
17. Spin-current driven Dzyaloshinskii-Moriya interaction in multiferroic BiFeO3 from first principles
    Sebastian Meyer,Bin Xu, Matthieu J. Verstraete, Laurent Bellaiche, and Bertrand Dupé
    Phys. Rev. B 108, 024403 (2023)
18. Hexagonal Close-Packed Polar-Skyrmion Lattice in Ultrathin Ferroelectric PbTiO3 Films
    Shuai Yuan, Zuhuang Chen*, Sergei Prokhorenko, Yousra Nahas, Laurent Bellaiche, Chenhan Liu,Bin Xu, Lang Chen, Sujit Das, and Lane W. Martin
    Phys. Rev. Lett. 130, 226801 (2023)
19. Ferroelectric phase transitions in epitaxial antiferroelectric PbZrO3 thin films
    Pauline Dufour, Thomas Maroutian, Maxime Vallet, Kinnary Patel, André Chanthbouala, Charlotte Jacquemont, Lluis Yedra, Vincent Humbert, Florian Godel,Bin Xu, Sergey Prosandeev, Laurent Bellaiche, Mojca Otoničar, Stéphane Fusil, Brahim Dkhil*, Vincent Garcia*
    Appl. Phys. Rev. 10, 021405 (2023)
20. Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron–phonon coupling
    Xue Ma, Marco Di Gennaro, Matteo Giantomassi, Matthieu J Verstraete* andBin Xu*
    New J. Phys. 25 043022 (2023)
21. Electrical topological defects induced by terahertz laser pulses
    Peng Chen, Changsong Xu*, Sergei Prokhorenko, Yousra Nahas,Bin Xu, and Laurent Bellaiche*
    Phys. Rev. B 107, L060101 (2023)
22. Facet engineering in Au nanoparticles buried in p-Si photocathodes for enhanced photoelectrochemical CO2 reduction
    Jiaxin Hu#,Ningbo Fan#, Cong Chen, Yuquan Wu, Zhihe Wei,Bin Xu*, Yang Peng*, Mingrong Shen*, Ronglei Fan*
    Applied Catalysis B: Environmental 327, 122438 (2023)



2022

23. Origin of negative electrocaloric effect in Pnma-type antiferroelectric perovskites
    Ningbo Fan, Jorge Íñiguez, L. Bellaiche, andBin Xu*
    Phys. Rev. B 106, 224107 (2022)
24. Temperature-dependent properties of the antiferroelectric model PbZrO3: An effective Hamiltonian study
    Kinnary Patel,Bin Xu, Sergey Prosandeev, Romain Faye, Brahim Dkhil, Pierre-Eymeric Janolin, and Laurent Bellaiche*
    Phys. Rev. B 106, 214108 (2022)
25. Electric field control of electromagnon frequency in multiferroics
    S. Omid Sayedaghaee, Charles Paillard, Sergey Prosandeev, Sergei Prokhorenko, Yousra Nahas,Bin Xu, and L. Bellaiche
    Phys. Rev. Materials 6, 124404 (2022)
26. Bond engineering of molecular ferroelectrics renders soft and high-performance piezoelectric energy harvesting materials
    Yuzhong Hu#*, Kaushik Parida#, Hao Zhang,Xin Wang, Yongxin Li, Xinran Zhou, Samuel Morris, Weng Heng Liew, Haomin Wang, Tao Li, Feng Jiang, Mingmin Yang, Marin Alexe, Zehui Du, Chee Lip Gan, Kui Yao,Bin Xu, Pooi See Lee*, and Hong Jin Fan*
    Nat. Commun. 13, 5607 (2022)
27. Interfacial Bi–S bonds modulate band alignment for efficient solar water oxidation
    Weiwei Xu,Ningbo Fan,Shiji Xu, Linxing Meng,Bin Xu, Min Zhou*, Wei Tian* and Liang Li*
    Nanoscale 14, 14520 (2022)
28. Self-Enhancing Photoelectrochemical Properties in van der Waals Ferroelectric CuInP2S6 by Photoassisted Acid Hydrolysis
    Shun Wang#,Ningbo Fan#, Zhou Zhou, Yiqi Hu, Qiang Hui, Qiankun Li, Jinshuo Xue, Ziwen Zhou, Zhijian Feng, Qingyu Yan, Yuyan Weng, Rujun Tang, Fengang Zheng, Ronglei Fan,Bin Xu*, Liang Fang*, and Lu You*
    ACS Appl. Mater. Interfaces 14, 40126 (2022)
29. Giant electric field–controlled magnetism in Bi0.86Sm0.14FeO3 multiferroic ceramics with Pna21 symmetry
    Lu Liu,Yehui Zhang, Xin Xin Shi, Xiao Qiang Liu, Xiao Li Zhu*,Bin Xu*, Xiang Ming Chen*
    J. Am. Ceram. Soc. 105, 6775 (2022)
30. Prediction of two-dimensional monolayer C2O2Fe with chiral magnetic and ferroelectric orders
    Chenduo Geng#,Xin Wang#, Shijun Zhang, Zhengchao Dong,Bin Xu*, and Chonggui Zhong*
    Phys. Chem. Chem. Phys. 24, 16827 (2022)
31. Ultrahigh energy storage density in lead-free antiferroelectric rare-earth-substituted bismuth ferrite
    Yehui Zhang, Laurent Bellaiche,Bin Xu*
    Phys. Rev. Materials 6, L051401 (2022)Editor's Suggestion
32. Ferroelectric crystals with giant electro-optic property enabling ultracompact Q-switches
    Xin Liu#, Peng Tan#,Xue Ma, Danyang Wang, Xinyu Jin, Yao Liu,Bin Xu, Liao Qiao, Chaorui Qiu, Bo Wang, Weigang Zhao, Kexin Song, Haisheng Guo, Xudong Li, Sean Li, Xiaoyong Wei, Long-Qing Chen, Zhuo Xu, Fei Li*, Hao Tian*, and Shujun Zhang*
    Science 376, 371 (2022)
33. Steering the Pathway of Plasmon-Enhanced Photoelectrochemical CO2 Reduction by Bridging Si and Au Nanoparticles through a TiO2 Interlayer
    Kang Wang#,Ningbo Fan#,Bin Xu#, Zhihe Wei, Cong Chen, Hao Xie, Weixiang Ye*, Yang Peng*, Mingrong Shen*, Ronglei Fan*
    Small 18, 2201882 (2022)
34. Electrical Energy Storage From First Principles
    Zhijun Jiang*,Bin Xu, Sergey Prosandeev, Jorge Íñiguez, Hongjun Xiang, and L. Bellaiche*
    Front. Electron. Mater. 2:869803 (2022)
35. Domain-wall-induced electromagnons in multiferroics
    S. Omid Sayedaghaee, Sergey Prosandeev, Sergei Prokhorenko, Yousra Nahas, Charles Paillard,Bin Xu, and L. Bellaiche
    Phys. Rev. Materials 6, 034403 (2022)
36. Self-Regulated Chemical Substitution in a Highly-Strained Perovskite Oxide
    Lu You*#,Xin Wang#, Qinghua Zhang, Xiao Chi, Ping Yang, Yiqi Hu, Ping Li, Qiang Hui, Liang Fang, Lin Gu,Bin Xu*, Junling Wang*
    Adv. Funct. Mater. 32, 2112463 (2022)
37. Field-induced heterophase state in PbZrO3 thin films
    Roman G. Burkovsky*, Georgiy A. Lityagin, Alexander E. Ganzha, Alexander F. Vakulenko, Ran Gao, Arvind Dasgupta,Bin Xu, Alexey V. Filimonov, and Lane W. Martin
    Phys. Rev. B 105, 125409 (2022)
38. Effect of Iodine Octahedral Rotations on Dipole Ordering in OrganicInorganic Hybrid Perovskite CH3NH3PbI3
    Ningbo Fan,Xue Ma,Bin Xu*
    J. Phys. Chem. C 126, 779 (2022)
39. Anisotropic epitaxial stabilization of a low-symmetry ferroelectric with enhanced electromechanical response
    Oliver Paull#, Changsong Xu#, Xuan Cheng, Yangyang Zhang,Bin Xu, Kyle P. Kelley, Alex de Marco, Rama K. Vasudevan, Laurent Bellaiche, Valanoor Nagarajan* and Daniel Sando*
    Nat. Mater. 21, 74 (2022)



2021

40. Finite-Temperature Dynamics in Cesium Lead Iodide Halide Perovskite
    Xin Wang, Kinnary Patel, Sergey Prosandeev,Yehui Zhang, Chonggui Zhong*,Bin Xu*, Laurent Bellaiche
    Adv. Funct. Mater. 31, 2106264 (2021)
41. A two-dimensional multiferroic metal with voltage-tunable magnetization and metallicity
    Xu Duan#, Jiawei Huang#,Bin Xuand Shi Liu*
    Mater. Horiz. 8, 2316 (2021)
42. Ultrahigh energy storage density in epitaxial AlN/ScN superlattices
    Zhijun Jiang,Bin Xu*, Hongjun Xiang*, and L. Bellaiche
    Phys. Rev. Materials 5, L072401 (2021)
43. First-principles study of spin spirals in the multiferroic BiFeO3
    Bin Xu#*, Sebastian Meyer#, Matthieu J. Verstraete, Laurent Bellaiche, and Bertrand Dupé
    Phys. Rev. B 103, 214423 (2021)
44. Effect of biaxial strain and hydrostatic pressure on the magnetic properties of bilayer CrI3
    Chong Xu, Qian-Jun Wang,Bin Xuand Jun Hu*
    Front. Phys. 6, 53502 (2021)
45. Electrocaloric effects in multiferroics
    Zhijun Jiang,Bin Xu, Sergey Prosandeev, Yousra Nahas, Sergei Prokhorenko, Jorge Íñiguez, and L. Bellaiche
    Phys. Rev. B 103, L100102 (2021)
46. Properties of (001) NaNbO3 films under epitaxial strain: A first-principles study
    Kinnary Patel, Sergey Prosandeev,Bin Xu, Changsong Xu, and L. Bellaiche
    Phys. Rev. B 103, 094103 (2021)
47. Ferroelastic-switching-driven large shear strain and piezoelectricity in a hybrid ferroelectric
    Yuzhong Hu#, Lu You#,Bin Xu#, Tao Li, Samuel Alexander Morris, Yongxin Li,Yehui Zhang,Xin Wang, Pooi See Lee, Hong Jin Fan* and Junling Wang*
    Nat. Mater. 20, 612 (2021)



2020

48. Thermoelectric properties of elemental metals from first principles electron-phonon coupling
    Bin Xu*, Marco Di Gennaro, and Matthieu J. Verstraete
    Phys. Rev. B 102, 155128 (2020)
49. Tunable phase transitions and high photovoltaic performance of two-dimensional In2Ge2Te6 semiconductors
    Naihua Miao*, Wei Li, Linggang Zhu,Bin Xu, Jian Zhou, Stephen R. Elliott, and Zhimei Sun*
    Nanoscale Horiz. 5, 1566 (2020)
50. Enhanced transient negative capacitance during inhomogeneous ferroelectric switching
    Bin Xu*, Sergey Prosandeev, Charles Paillard, and L. Bellaiche*
    Phys. Rev. B 101, 180101(R) (2020)
51. Atomic-scale Origin of Ultrahigh Piezoelectricity in Samarium-doped PMN-PT Ceramics
    Chunchun Li,Bin Xu*, Shujun Zhang, Dabin Lin, Laurent Bellaiche, Thomas R. Shrout, and Fei Li*
    Phys. Rev. B 101, 140102(R) (2020)
52. In situ monitoring silver adsorption on assembled gold nanorods by surface-enhanced Raman scattering
    Fei Zhao,Xin Wang,Yehui Zhang, Xuxing Lu, Hao Xie,Bin Xu*, Weixiang Ye*, and Weihai Ni*
    Nanotechnology 31, 295601 (2020)
53. Strain-induced resonances in the dynamical quadratic magnetoelectric response of multiferroics
    S. Omid Sayedaghaee, Charles Paillard, Sergey Prosandeev,Bin Xu, and L. Bellaiche
    npj Computational Materials 6, 60 (2020)
54. Macroscopic and microscopic structures of cesium lead iodide perovskite from atomistic simulations
    Lan Chen,Bin Xu, Yurong Yang*, and L. Bellaiche
    Adv. Funct. Mater. 30, 1909496 (2020)
55. Strain-tunable out-of-plane polarization in two-dimensional materials
    J. Z. Zhao#, L. C. Chen#,B. Xu, B. Zheng, J. Fan, and H. Xu*
    Phys. Rev. B 101, 121407(R) (2020)
56. Universality and Origin of Ultra-short Negative Capacitance
    Sergey Prosandeev, Charles Paillard,B. Xu, and L. Bellaiche
    Phys. Rev. B 101, 024111 (2020)
57. Inverse transition of labyrinthine domain patterns in ferroelectric thin films
    Y. Nahas*, S. Prokhorenko, J. Fischer,B. Xu, C. Carrétéro, S. Prosandeev, S. Fusil, B. Dkhil, V. Garcia, and L. Bellaiche
    Nature 577, 47 (2020)



2019

58. Temperature dependency of polar modes in hybrid improper ferroelectrics
    Kinnary Patel, Sergey Prosandeev,Bin Xu, and L. Bellaiche*
    Phys. Rev. B 100, 214107 (2019)
59. A Magnetic Phase Diagram for Nanoscale Epitaxial BiFeO3 Films
    D. Sando*, F. Appert,B. Xu, O. H. C. Paull, S. R. Burns, C. Carrétéro, B. Dupé, V. Garcia, Y. Gallais, A. Sacuto, M. Cazayous, B. Dkhil, J. M. Le Breton, A. Barthélémy, M. Bibes, L. Bellaiche, V. Nagarajan, and J. Juraszek*
    Applied Physics Reviews 6, 041404 (2019)
60. Enhanced photocatalytic and photoelectrochemical performance of g-C3N4/BiVO4 heterojunction: A combined experimental and theoretical study
    Tianqi Jiang, Feng Nan, Ju Zhou, Fengang Zheng, Yuyan Wen, Tianyi Cai*, Sheng Jua,Bin Xu, and Liang Fang*
    AIP Advances 9, 055225 (2019)
61. Order-disorder transition in the prototypical antiferroelectric PbZrO3
    Bin Xu*, Olle Hellman, and L. Bellaiche
    Phys. Rev. B 100, 020102(R) (2019)
62. Uncompensated Polarization in Incommensurate Modulations of Perovskite Antiferroelectrics
    Tao Ma#, Zhongming Fan#,Bin Xu, Tae-Hoon Kim, Laurent Bellaiche, Matthew J. Kramer, Xiaoli Tan*, and Lin Zhou*
    Phys. Rev. Lett. 123, 217602 (2019)
63. Magnetic interactions in BiFeO3: A first-principles study
    Changsong Xu,Bin Xu*, Bertrand Dupé, and L. Bellaiche*
    Phys. Rev. B 99, 104420 (2019)
64. Giant Piezoelectricity of Sm-Doped Pb(Mg1/3Nb2/3)O3-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, 264–268 (2019)
65. Expansion of the spin cycloid in multiferroic BiFeO3 thin films
    Stuart R. Burns, Daniel Sando*,Bin Xu, Bertrand Dupé, Lachlan Russell, Richard Clements, Oliver H. C. Paull, Guochu Deng, Jan Seidel, Laurent Bellaiche, Nagarajan Valanoor, and Clemens Ulrich
    npj Quantum Materials 4, 18 (2019)
66. Novel Dynamical Magnetoelectric Effects in Multiferroic BiFeO3
    S. Omid Sayedaghaee,Bin Xu, Sergey Prosandeev, Charles Paillard, and L. Bellaiche
    Phys. Rev. Lett. 122, 097601 (2019)
67. 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
    Adv. Funct. Mater. 29, 1806399 (2019)



2018

68. Revisiting spin cycloids in multiferroic BiFeO3
    Bin Xu, Bertrand Dupé, Changsong Xu, Hongjun Xiang, and L. Bellaiche
    Phys. Rev. B 98, 184420 (2018)
69. Refreshing Piezoelectrics: Distinctive Role of Manganese in Lead-Free Perovskites
    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
    ACS Appl. Mater. Interfaces 10, 37298 (2018)
70. Polarization switching in the PbMg1/3Nb2/3O3 relaxor ferroelectric: An atomistic effective Hamiltonian study
    Sergey Prosandeev,Bin Xu, L. Bellaiche
    Phys. Rev. B 98, 024105 (2018)
71. Giant resistive switching in mixed phase BiFeO3 via phase population control
    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
    Nanoscale 10, 17629 (2018)
72. Understanding and revisiting the most complex perovskite system via atomistic simulations
    Yali Yang,Bin Xu, Changsong Xu, Wei Ren, and Laurent Bellaiche
    Phys. Rev. B 97, 174106(2018)
73. The Intrinsic Role of Excess Electrons in Surface Reactions on Rutile TiO2 (110): Using Water and Oxygen as Probes
    Hao Tian,Bin Xu, Jing Fan, and Hu Xu
    J. Phys. Chem. C 122, 8270 (2018)
74. 2D Intrinsic Ferromagnets from van der Waals Antiferromagnets
    Naihua Miao,Bin Xu, Linggang Zhu, Jian Zhou, Zhimei Sun*
    J. Am. Chem. Soc. 140, 2417 (2018)
75. Photostriction and elasto-optic response in multiferroics and ferroelectrics from first principles
    Yurong Yang, Charles Paillard,Bin Xu, and L. Bellaiche
    J. Phys.: Condens. Matter. 30, 073001 (2018)
76. Controllable dissociation of H2O on CeO2 (111) surface
    Jing Fan,Bin Xu, Jinzhu Zhao and Hu Xu
    Phys. Chem. Chem. Phys. 20, 1575 (2018)



2017

77. Tunable Magnetism and Extraordinary Sunlight Absorbance in Indium Triphosphide Monolayer
    Naihua Miao,Bin Xu, Nicholas C Bristowe, Jian Zhou, Zhimei Sun*
    J. Am. Chem. Soc. 139, 11125 (2017)
78. Designing lead-free antiferroelectrics for energy storage
    Bin Xu*, Jorge Íñiguez, and Laurent Bellaiche*
    Nat. Commun. 8 15682 (2017)
79. Photostrictive two-dimensional materials in the monochalcogenide family
    Raad Haleoot, Charles Paillard, Thaneshwor P. Kaloni, Mehrshad Mehboudi,Bin Xu, L. Bellaiche, and Salvador Barraza-Lopez*
    Phys. Rev. Lett. 118, 227401 (2017)
80. Intrinsic polarization switching mechanisms in BiFeO3
    Bin Xu*, Vincent Garcia, Stéphane Fusil, Manuel Bibes, and L. Bellaiche
    Phys. Rev. B 95, 104104(2017)
81. Learning through ferroelectric domain dynamics in solid-state synapses
    Sören Boyn*, Julie Grollier, Gwendal Lecerf,Bin Xu, Nicolas Locatelli, Stéphane Fusil, Stéphanie Girod, Cécile Carrétéro, Karin Garcia, Stéphane Xavier, Jean Tomas, Laurent Bellaiche, Manuel Bibes, Agnès Barthélémy, Sylvain Saïghi, Vincent Garcia*
    Nat. Commun. 8, 14736 (2017)
82. Properties of rare-earth iron garnets from first principles
    Ryan Nakamoto,Bin Xu*, Changsong Xu, Hu Xu, and L. Bellaiche*
    Phys. Rev. B 95, 024434 (2017)
83. Few-layer arsenic trichalcogenides: Emerging two-dimensional semiconductors with tunable indirect-direct band-gaps
    Naihua Miao, Jian Zhou, Baisheng Sa,Bin Xu, Zhimei Sun
    J. Alloys Compd. 699, 554-560 (2017)
84. Pressure-induced multiferroics via pseudo Jahn-Teller effects and novel couplings
    Changsong Xu, Yang Li,Bin Xu, Jorge Íñiguez, Wenhui Duan, and L. Bellaiche
    Adv. Funct. Mater. 27, 1604513 (2017)



2016

85. Pinched hysteresis loop in defect-free materials
    Bin Xu, Charles Paillard, Brahim Dkhil and L. Bellaiche
    Phys. Rev. B 94, 140101(R) (2016)
86. Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2
    A. Correa, B. Xu, M. J. Verstraete and L. Vitali*
    Nanoscale 8, 19148 (2016)
87. Surface Reactivity Enhancement by O2 Dissociation on a Single-layer MgO Film Deposited on Metal Substrate
    Cequn Li, Jing Fan,Bin Xu, and Hu Xu
    J. Chem. Phys. 145, 164701 (2016)
88. Special quasirandom structures for perovskite solid solutions
    Zhijun Jiang, Yousra Nahas,Bin Xu, Sergey Prosandeev, Dawei Wang and L. Bellaiche
    J. Phys.: Condens. Matter. 28, 475901 (2016)
89. Atomistic mechanism leading to complex antiferroelectric and incommensurate perovskites
    Kinnary Patel, Sergey Prosandeev, Yurong Yang,Bin Xu, Jorge Íñiguez and L. Bellaiche
    Phys. Rev. B 94, 054107 (2016)
90. Nonmonotonic anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO3
    Qian Tao, Bastien Loret,Bin Xu, Xiaojun Yang, Carl Willem Rischau, Xiao Lin, Benoît Fauqué, Matthieu J. Verstraete, and Kamran Behnia
    Phys. Rev. B 94 035111 (2016)
91. High temperature ferromagnetism in a GdAg2 monolayer
    M. Ormaza, L. Fernández, M. Ilyn, A. Magaña,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
    Nano Lett. 16 4230 (2016)
92. Photostriction in ferroelectrics from density functional theory
    Charles Paillard,Bin Xu, Brahim Dkhil, Gregory Geneste, and L. Bellaiche
    Phys. Rev. Lett. 116 247401 (2016)
93. Pressure-induced semimetal-semiconductor transition and enhancement of thermoelectric performance in α-MgAgSb
    Naihua Miao, Jian Zhou, Baisheng Sa,Bin Xu, and Zhimei Sun
    Appl. Phys. Lett. 108 213902 (2016)
94. Recent developments in the ABINIT software package
    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. Côté, 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, 5, A. Lherbier, F. Liu, I. Lukačević, A. Martin, C. Martins, M.J.T. Oliveira, S. Poncé, 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
    Comput. Phys. Commun. 205 106 (2016)
95. First-Principles Study of the Thermoelectric Properties of SrRuO3
    Naihua Miao,Bin Xu, Nicholas C. Bristowe, Daniel I. Bilc, Matthieu J. Verstraete, and Philippe Ghosez
    J. Phys. Chem. C 120 9112 (2016)
96. A multiferroic on the brink: Uncovering the nuances of strain-induced transitions in BiFeO3
    D. Sando,Bin Xu, L. Bellaiche, and V. Nagarajan
    Appl. Phys. Rev. 3 011106 (2016)



2015

97. 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
    Adv. Funct. Mater. 25 3626 (2015)
98. Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions
    Bin Xu, Dawei Wang, Jorge Íñiguez, and Laurent Bellaiche
    Adv. Funct. Mater. 25 552 (2015)
99. Prediction of a stable post-post-perovskite structure from first principles
    Changsong Xu,Bin Xu, Yurong Yang, Huafeng Dong, Artem R. Oganov, Shanying Wang, Wenhui Duan, Binglin Gu, and L. Bellaiche
    Phys. Rev. B 91 020101(R) (2015)
100. Electric dipole sheets in BaTiO3/BaZrO3 superlattices
     Zhijun Jiang,Bin Xu, Fei Li, Dawei Wang, and C.-L. Jia
     Phys. Rev. B 91 014105 (2015)



2014

101. First Principles explanation of the positive Seebeck coefficient of lithium
     Bin Xuand Matthieu J. Verstraete
     Phys. Rev. Lett. 112 196603 (2014)
102. Ab initio calculation of the thermal conductivity of indium antimonide
     Alonso L Miranda,Bin Xu, Olle Hellman, Aldo H Romero, and Matthieu Verstraete
     Semicond. Sci. Technol. 29 124002 (2014)
103. First-principles study of the lattice dynamical properties of strontium ruthenate
     Naihua Miao, Nicholas C Bristowe,Bin Xu, Matthieu Verstraete and Philippe Ghosez
     J. Phys.: Condens. Matter. 26(3) 035401 (2014)



2005-2013

104. First-principles study of transport properties in Os and OsSi
     Bin Xuand Matthieu J. Verstraete
     Phys. Rev. B 87 134302 (2013)
105. LaAu2 and CeAu2 surface intermetallic compounds grown by reactive deposition on Au(111)
     M. Ormaza, L. Fernández, S. Lafuente, M. Corso, F. Schiller,B. Xu, M. Diakhate, M. J. Verstraete, and J. E. Ortega
     Phys. Rev. B 88 125405 (2013)
106. Equilibrium and metastable phase transitions in silicon nitride at high pressure: a first-principles and experimental study
     Bin Xu, Jianjun Dong, Paul F. McMillan, Olga Shebanova, and Ashkan Salamat
     Phys. Rev. B 84 014113 (2011)
107. First-principles calculation of kinetic barriers and metastability for the corundum-to-Rh2O3(II) transition in Al2O3
     Bin Xu, Harold Stokes, and Jianjun Dong
     J. Phys.: Condens. Matter. 22 (31), 315403 (2010)
108. High-pressure study of β-to-α transition in Ga2O3
     Denis Machon, Paul F. McMillan,Bin Xu, and Jianjun Dong
     Phys. Rev. B 73, 094125 (2006)
109. Spinel-Structured Gallium Oxynitride (Ga3O3N) Synthesis and Characterization: An Experimental and theoretical Study
     Emmanuel Soignard, Denis Machon, Paul F. McMillan, Jianjun Dong,Bin Xu, and Kurt Leinenweber
     Chem. Mater. 17 (22), 5465, (2005)
110. Blueshifted Raman scattering and its correlation with the [110] growth direction in gallium oxide nanowires
     R. Rao, A. M. Rao,B. Xu, J. Dong, S. Sharma, and M. K. Sunkara
     J. Appl. Phys. 98(9), 094312, (2005)

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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
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• 物理、材料或化学背景
• 有钻研精神、对学习和工作积极主动
• 已通过CET-4和CET-6
• 有第一性原理研究经验和编程经验优先考虑

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招聘青年教师
课题组拟招聘1名青年学者加入研究团队，www.优德88.cpm 优秀青年学者岗位。请邮件发送简历并与我联系。

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Software

• ABINIT
• VASP
• Fleur
• Wannier90
• WannierTools
• TDEP
• Amplimodes
• ISOTROPY
• Tolerance Factor Calculator
• BandUP
• PyProcar
• SCALEUP
• WebPlotDigitizer

Database

• Materials Project
• AFLOW
• NOMAD
• AiiDA
• MATERIALSCLOUD
• Atomly
• OMDB
• OQMD
• MaterialsWeb
• WURM
• Bilbao Crystallographic Server
• Physical constants
• Periodic Table
• Connected Papers
• LaTeX Cookbook

Journals

• Advanced Functional Materials
• Advanced Materials
• Applied Physics Letters
• Applied Physics Reiviews
• Journal of the American Chemical Society
• Journal of Physics: Condensed Matter
• Nano Letters
• Nature
• Nature Communications
• Nature Materials
• Nature Physics
• Physical Review B
• Physical Review Letters
• Physical Review Materials
• Physical Review X
• Proceedings of the National Academy of Sciences
• Science

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