刘凯 副教授
材料计算与物质模拟




办公地点: 北园物理楼207B
电子邮箱: kliu@ruc.edu.cn
电话: 0086-
传真: 0086-
研究组主页:
超导科普园地
TED超导磁悬浮
物理所《走进科学：超导的诱惑》
125个最具挑战性的科学问题

教育经历:
1999年09月至2003年06月 武汉大学物理系基地班学士
2003年09月至2008年06月中国科学院物理研究所博士
2005年06月至2005年08月 瑞典哥德堡大学/查尔姆斯理工大学物理系 短期访问
2007年07月至2007年09月 瑞典哥德堡大学/查尔姆斯理工大学物理系 短期访问
获奖情况：
2003年 武汉大学优秀毕业生
2006年 中国科学院院长优秀奖
2008年 中国科学院研究生院优秀毕业生

工作经历:
2008年08月至今 中国人民大学物理系 讲师、副教授（博导）
从零开始，完成了人大物理系高性能并行计算物理实验室的三期建设：Kohn，Newton和Dirac集群。目前物理系最新的两套高性能计算集群的理论峰值合计103万亿次，实测峰值合计92万亿次，支持五个研究团队相关师生的计算研究工作。
高性能并行计算物理实验室 集群用户申请表 GPU服务器"Einstein"介绍
高性能计算集群"Kohn"介绍 高性能计算集群"Newton"介绍 高性能计算集群"Dirac"介绍

研究兴趣:
计算凝聚态物理。主要采用第一性原理方法和多体经验势方法从事实际材料的计算与模拟研究，包括（1）过渡金属化合物中新奇宏观电磁现象的微观机制，主要关注超导材料和磁性材料体系；（2）固体表面吸附体系的电子态、振动谱和动力学等。相关成果已在Nature, Nature Commun., PRL, PRX, PRB等期刊上发表。
担任以下SCI期刊匿名审稿人：Phys. Rev. (Lett./B), Sci. Adv., Nano Lett., npj Computat. Mater., Sci. Rep., Commun. Phys., J. Phys.: Condens. Matter, J. Phys. Chem. Lett., Phys. Chem. Chem. Phys., J. Mater. Chem. C, Computat. Mater. Sci., Chin. Phys. B, 物理学报

人才培养:
国家自然科学基金，科技部重点研发计划，中国人民大学校内基金。
《计算机概论》、《科学计算语言与绘图》、《程序设计》、《计算物理主文献研读课》等课程。
已毕业硕士生2名（叶倩倩2014、冯馨雯2019）、博士生2名（张冰晶2018、郭朋杰2019），在读博士生5名（龚本超、张建丰、邱潇乐、赵宁宁、孙培函）、硕士生2名（满潇潇、许朵）。拟每年招收硕博连读研究生或直博生1-2名。


主要工作和成果:
(Selected publications arehighlighted in red color)
Iron-based superconductors and related
A. M. Zhang, K. Liu, J. H. Xiao, J. B. He, D. M. Wang, G. F. Chen, B. Normand, and Q. M. Zhang,Vacancy ordering and phonon spectrum of the iron-based superconductor K_0.8Fe_1.6Se₂, Phys. Rev. B 85, 024518 (2012). (link)
Kai Liu and Zhong-Yi Lu,First-principles study of Fe-based superconductors: A comparison of screened hybrid functional with gradient corrected functional, Comp. Mater. Sci. 55, 284 (2012). (link)
Kai Liu, Zhong-Yi Lu, and Tao Xiang,Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO₃(001): First-principles study, Phys. Rev. B 85, 235123 (2012). (link)
A. M. Zhang, K. Liu, J. B. He, D. M. Wang, G. F. Chen, B. Normand, and Q. M. Zhang,Effect of iron content and potassium substitution in A_0.8Fe_1.6Se₂(A=K, Rb, Tl) superconductors: A Raman scattering investigation, Phys. Rev. B 86, 134502 (2012). (link)
An-min Zhang, Tian-long Xia, Kai Liu, Wei Tong, Zhao-rong Yang, and Qing-ming Zhang,Superconductivity at 44 K in K intercalated FeSe system with excess Fe, Sci. Rep. 3, 1216 (2013). (link)
Qian-Qian Ye, Kai Liu, and Zhong-Yi Lu,Influence of spin-phonon coupling on antiferromagnetic spin fluctuations in FeSe under pressure: First-principles calculations with van der Waals corrections, Phys. Rev. B 88, 205130 (2013). (link)
Kai Liu, Bing-Jing Zhang, and Zhong-Yi Lu,First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO₃, Phys. Rev. B 91, 045107 (2015). (link)
Kai Liu, Miao Gao, Zhong-Yi Lu, and Tao Xiang,First-principles study of FeSe epitaxial films on SrTiO₃, Chin. Phys. B 24, 117402 (2015). (Invited review) (link)
Xian Zhang, Kai Liu, Jian-Qiao He, Hui Wu, Qing-Zhen Huang, Jian-Hua Lin, Zhong-Yi Lu, and Fu-Qiang Huang,Antiperovskite Chalco-Halides Ba₃(FeS₄)Cl, Ba₃(FeS₄)Br, and Ba₃(FeSe₄)Br with Spin Super-Super Exchange, Sci. Rep. 5, 15190 (2015). (FeS and FeSe based materials, not superconducting) (link)
Lin Zhao, Aiji Liang, Dongna Yuan, Yong Hu, Defa Liu, Jianwei Huang, Shaolong He, Bing Shen, Yu Xu, Xu Liu, Li Yu, Guodong Liu, Huaxue Zhou, Yulong Huang, Xiaoli Dong, Fang Zhou, Kai Liu, Zhongyi Lu, Zhongxian Zhao, Chuangtian Chen, Zuyan Xu, and X. J. Zhou,Common electronic origin of superconductivity in (Li,Fe)OHFeSe bulk superconductor and single-layer FeSe/SrTiO₃films, Nat. Commun. 7, 10608 (2016). (link)
Kai Liu, Zhong-Yi Lu, and Tao Xiang,Nematic antiferromagnetic states in bulk FeSe, Phys. Rev. B 93, 205154 (2016). (link)
Yong Tian, Yixiu Kong, Kai Liu, Anmin Zhang, Rui He, and Qingming Zhang,Magnetic evolution of itinerant ferromagnetism and interlayer antiferromagnetism in cerium doped LaCo₂P₂crystals, Physica B 512, 75 (2017). (same structure asAFe₂As₂) (link)
Bing-Jing Zhang, Kai Liu, and Zhong-Yi Lu,Tuning the magnetism of the top-layer FeAs on BaFe₂As₂(001): First-principles study, Phys. Rev. B 97, 165105 (2018). (link)
Cuprate superconductors
Kai Liu, Zhong-Yi Lu, and Tao Xiang,Electronic structures of quasi-one-dimensional cuprate superconductors Ba₂CuO_3+δ, Phys. Rev. Mater. 3, 044802 (2019).(link)
Magnetic materials
Huan-Cheng Yang, Ben-Chao Gong, Kai Liu, and Zhong-Yi Lu,The melilite-type compound (Sr_1-x,A_x)₂MnGe₂S₆O (A = K, La) being a room temperature ferromagnetic semiconductor,Sci. Bull.63, 887 (2018).(link)
Huan-Cheng Yang, Kai Liu, and Zhong-Yi Lu,Magnetic interactions in a proposed diluted magnetic semiconductor (Ba_1-xK_x)(Zn_1-yMn_y)₂P₂,Chin. Phys. B27, 067103 (2018). (link)
Shangjie Tian, Jian-Feng Zhang, Chenghe Li, Tianping Ying, Shiyan Li, Xiao Zhang, Kai Liu, and Hechang Lei,Ferromagnetic van der Waals Crystal VI₃,J. Am. Chem. Soc.141, 5326 (2019).(link)
Huan-Cheng Yang, Ben-Chao Gong, Kai Liu, and Zhong-Yi Lu,Quasi-degenerate magnetic states in α-RuCl₃,J. Phys.: Condens. Matter31, 025803 (2019). (link)
Yi-Meng Wang, Jian-Feng Zhang, Cheng-He Li, Xiao-Li Ma, Jian-Ting Ji, Feng Jin, He-Chang Lei, Kai Liu, Wei-Lu Zhang, and Qing-Ming Zhang, Raman scattering study of magnetic layeredMPS₃crystals (M=Mn, Fe, Ni),Chin. Phys. B28, 056301 (2019).(link)
Xiao-Le Qiu, Jian-Feng Zhang, Zhong-Yi Lu, and Kai Liu, Manipulating the electronic and magnetic properties of monolayer electride Ca₂N by hydrogenation, J. Phys. Chem. C 123, 24698 (2019). (link)
Charge Density Wave (CDW) materials and Electron-phonon coupling
Kui Jin and Kai Liu,What drives superconductivity in Pt-doped IrTe₂?Sci. Bull. 60, 822 (2015). (link)
Yong Tian, Anmin Zhang, Kai Liu, Jianting Ji, Jianzhong Liu, Xiyu Zhu, Hai-Hu Wen, Feng Jin, Xiaoli Ma, Rui He, and Qing-Ming Zhang,Raman scattering in superconducting NdO_1-xF_xBiS­₂crystals, Supercond. Sci. Technol. 29, 015007 (2016). (link)
Hechang Lei, Kai Liu, Jun-ichi Yamaura, Sachiko Maki, Youichi Murakami, Zhong-Yi Lu, and Hideo Hosono,Strong charge density wave fluctuation and sliding state in PdTeI with quasi-one-dimensional PdTe chains, Phys. Rev. B (Ripid Commun.) 93, 121101 (2016). (link)
Shanshan Sun, Kai Liu, and Hechang Lei,Type-I superconductivity in KBi₂single crystals, J. Phys.: Condens. Matter 28, 085701 (2016). (link)
Rui Lou, Yipeng Cai, Zhonghao Liu, Tian Qian, Lingxiao Zhao, Yu Li, Kai Liu, Zhiqing Han, Dandan Zhang, Junbao He, Genfu Chen, Hong Ding, and Shancai Wang,Interplay between multiple charge-density waves and the relationship with superconductivity in Pd_xHoTe₃, Phys. Rev. B 93, 115133 (2016). (link)
Ge He, Yanli Jia, Xingyuan Hou, Zhongxu Wei, Haidong Xie, Zhenzhong Yang, Jinan Shi, Jie Yuan, Lei Shan, Beiyi Zhu, Hong Li, Lin Gu, Kai Liu, Tao Xiang, and Kui Jin,Anisotropic electron-phonon coupling in the spinel oxide superconductor LiTi₂O₄, Phys. Rev. B 95, 054510 (2017). (link)
Heavy Fermion system
Bing Shen, Li Yu, Kai Liu, Shou-Peng Lyu, Xiao-Wen Jia, E. D. Bauer, J. D. Thompson, Yan Zhang, Chen-Lu Wang, Cheng Hu, Ying Ding, Xuan Sun, Yong Hu, Jing Liu, Qiang Gao, Lin Zhao, Guo-Dong Liu, Zu-Yan Xu, Chuang-Tian Chen, Zhong-Yi Lu, and X. J. Zhou,Electronic structure of heavy fermion system CePt₂In₇from angle-resolved photoemission spectroscopy, Chin. Phys. B 26, 077401 (2017). (link)
Ferroelectric and multiferroic materials
An-Min Zhang, Kai Liu, Jian-Ting Ji, Chang-Zhen He, Yong Tian, Feng Jin, and Qing-Ming Zhang,Raman phonons in multiferroic FeVO₄crystals, Chin. Phys. B 24, 126301 (2015). (link)
Feng Jin, Anmin Zhang, Jianting Ji, Kai Liu, Le Wang, Youguo Shi, Yong Tian, Xiaoli Ma, and Qingming Zhang,Raman phonons in the ferroelectric-like metal LiOsO₃, Phys. Rev. B 93, 064303 (2016). (link)
Extremely large magnetoresistance (XMR) materials
Peng-Jie Guo, Huan-Cheng Yang, Bing-Jing Zhang, Kai Liu, and Zhong-Yi Lu,Charge compensation in extremely large magnetoresistance materials LaSb and LaBi revealed by first-principles calculations, Phys. Rev. B 93, 235142 (2016). (link)
Shanshan Sun, Qi Wang, Peng-Jie Guo, Kai Liu, and Hechang Lei,Large magnetoresistance in LaBi: origin of field-induced resistivity upturn and plateau in compensated semimetals, New J. Phys. 18, 082002 (2016). (link)
Yi-Yan Wang, Qiao-He Yu, Peng-Jie Guo, Kai Liu, and Tian-Long Xia,Resistivity plateau and extremely large magnetoresistance in NbAs₂and TaAs₂, Phys. Rev. B (Ripid Commun.) 94, 041103 (2016). (link)
Feng Jin, Xiaoli Ma, Pengjie Guo, Changjiang Yi, Le Wang, Yiyan Wang, Qiaohe Yu, Jieming Sheng, Anmin Zhang, Jianting Ji, Yong Tian, Kai Liu, Youguo Shi, Tianlong Xia, and Qingming Zhang,Raman scattering study of large magnetoresistance semimetals TaAs₂and NbAs₂, Phys. Rev. B 94, 094302 (2016). (link)
L.-K. Zeng, R. Lou, D.-S. Wu, Q. N. Xu, P.-J. Guo, L.-Y. Kong, Y.-G. Zhong, J.-Z. Ma, B.-B. Fu, P. Richard, P. Wang, G. T. Liu, L. Lu, Y.-B. Huang, C. Fang, S.-S. Sun, Q. Wang, L. Wang, Y.-G. Shi, H. M. Weng, H.-C. Lei, K. Liu, S.-C. Wang, T. Qian, J.-L. Luo, and H. Ding,Compensated Semimetal LaSb with Unsaturated Magnetoresistance, Phys. Rev. Lett. 117, 127204 (2016). (link)
Xiaoli Ma, Pengjie Guo, Changjiang Yi, Qiaohe Yu, Anmin Zhang, Jianting Ji, Yong Tian, Feng Jin, Yiyan Wang, Kai Liu, Tianlong Xia, Youguo Shi, and Qingming Zhang,Raman scattering in the transition-metal dichalcogenides of 1T’-MoTe₂, T_d-MoTe₂, and T_d-WTe₂, Phys. Rev. B 94, 214105 (2016). (link)
R. Lou, B.-B. Fu, Q. N. Xu, P.-J. Guo, L.-Y. Kong, L.-K. Zeng, J.-Z. Ma, P. Richard, C. Fang, Y.-B. Huang, S.-S. Sun, Q. Wang, L. Wang, Y.-G. Shi, H. C. Lei, K. Liu, H. M. Weng, T. Qian, H. Ding, and S.-C. Wang,Evidence of topological insulator state in the semimetal LaBi, Phys. Rev. B 95, 115140 (2017). (link)
Qiao-He Yu, Yi-Yan Wang, Rui Lou, Peng-Jie Guo, Sheng Xu, Kai Liu, Shancai Wang, and Tian-Long Xia,Magnetoresistance and Shubnikov-de Haas oscillation in YSb, Europhys. Lett. 119, 17002 (2017). (link)
Peng-Jie Guo, Huan-Cheng Yang, Kai Liu, and Zhong-Yi Lu,Theoretical study of the pressure-induced topological phase transition in LaSb, Phys. Rev. B (Ripid Commun.) 96, 081112 (2017). (link)
R. Lou, Y. F. Xu, L.-X. Zhao, Z.-Q. Han, P.-J. Guo, M. Li, J.-C. Wang, B.-B. Fu, Z.-H. Liu, Y.-B. Huang, P. Richard, T. Qian, K. Liu, G.-F. Chen, H. M. Weng, H. Ding, and S.-C. Wang,Observation of open-orbit Fermi surface topology in the extremely large magnetoresistance semimetal MoAs₂, Phys. Rev. B (Ripid Commun.) 96, 241106 (2017). (link)
Yi-Yan Wang, Hongyun Zhang, Xiao-Qin Lu, Lin-Lin Sun, Sheng Xu, Zhong-Yi Lu, Kai Liu, Shuyun Zhou, and Tian-Long Xia,Extremely large magnetoresistance and electronic structure of TmSb, Phys. Rev. B 97, 085137 (2018). (link)
Qi Wang, Peng-Jie Guo, Shanshan Sun, Chenghe Li, Kai Liu, Zhong-Yi Lu, and Hechang Lei,Extremely large magnetoresistance and high-density Dirac-like fermions in ZrB₂, Phys. Rev. B 97, 205105 (2018). (link)
Topological materials
Rui Lou, Zhonghao Liu, Wencan Jin, Haifeng Wang, Zhiqing Han, Kai Liu, Xueyun Wang, Tian Qian, Yevhen Kushnirenko, Sang-Wook Cheong, Richard M. Osgood, Jr., Hong Ding, and Shancai Wang,Sudden gap closure across the topological phase transition in Bi_2−xIn_xSe₃, Phys. Rev. B 92, 115150 (2015). (link)
Peng-Jie Guo, Huan-Cheng Yang, Kai Liu, and Zhong-Yi Lu,Type-II Dirac semimetals in the YPd₂Sn class, Phys. Rev. B 95, 155112 (2017). (link)
Yi-Yan Wang, Peng-Jie Guo, Qian-He Yu, Sheng Xu, Kai Liu, and Tian-Long Xia,Magneto-transport and electronic structures of BaZnBi₂, New J. Phys. 19, 123044 (2017). (link)
Peng-Jie Guo, Huan-Cheng Yang, Kai Liu, and Zhong-Yi Lu,Triply degenerate nodal points in RRh₆Ge₄(R=Y, La, Lu), Phys. Rev. B 98, 045134 (2018). (link)
Zhonghao Liu, Rui Lou, Pengjie Guo, Qi Wang, Shanshan Sun, Chenghe Li, Setti Thirupathaiah, Alexander Fedorov, Dawei Shen, Kai Liu, Hechang Lei, and Shancai Wang,Experimental observation of Dirac nodal links in centrosymmetric semimetal TiB₂, Phys. Rev. X 8, 031044 (2018). (link)
Rui Lou, Pengjie Guo, Man Li, Qi Wang, Zhonghao Liu, Shanshan Sun, Chenghe Li, Xuchuan Wu, Zilu Wang, Zhe Sun, Dawei Shen, Yaobo Huang, Kai Liu, Zhong-Yi Lu, Hecheng Lei, Hong Ding, and Shancai Wang,Experimental observation of bulk nodal lines and electronic surface states in ZrB₂, npj Quantum Materials 3, 43 (2018). (link)
Jia-Xin Yin, Songtian S. Zhang, Hang Li, Kun Jiang, Guoqing Chang, Bingjing Zhang, Biao Lian, Cheng Xiang, IIya Belopolski, Hao Zheng, Tyler A. Cochran, Su-Yang Xu, Guang Bian, Kai Liu, Tay-Rong Chang, Hsin Lin, Zhong-Yi Lu, Ziqiang Wang, Shuang Jia, Wenhong Wang, and M. Zahid Hasan,Giant and anisotropic many-body spin-orbit tunability in a strongly correlated kagome magnet, Nature 562, 91 (2018). (link)
Sheng Xu, Jian-Feng Zhang, Yi-Yan Wang, Lin-Lin Sun, Huan Wang, Yuan Su, Xiao-Yan Wang, Kai Liu, and Tian-Long Xia,Shubnikov–de Haas and de Haas–van Alphen oscillations in the topological semimetal CaAl₄, Phys. Rev. B 99, 115138 (2019).(link)
Yan Gao, Weikang Wu, Peng-Jie Guo, Chengyong Zhong, Shenyuan A. Yang, Kai Liu, and Zhong-Yi Lu,Hexagonal supertetrahedral boron: A topological metal with multiple spin-orbit-free emergent fermions, Phys. Rev. Mater. 3, 044202 (2019).(link)
Hao Su, Benchao Gong, Wujun Shi, Haifeng Yang, Hongyuan Wang, Wei Xia, Zhenhai Yu, Peng-Jie Guo, Jinhua Wang, Linchao Ding, Liangcai Xu, Xiaokang Li, Xia Wang, Zhiqiang Zou, Na Yu, Zengwei Zhu, Yulin Chen, Zhongkai Liu, Kai Liu, Gang Li, and Yanfeng Guo, Magnetic exchange induced Weyl state in a semimetal EuCd₂Sb₂, APL Mater. 8, 011109 (2020).(link)
Topological superconductors
Jian-Feng Zhang, Peng-Jie Guo, Miao Gao, Kai Liu, and Zhong-Yi Lu,ß-RhPb₂, a topological superconductor candidate, Phys. Rev. B 99, 045110 (2019).(link)
Surface physics
Kai Liu and Shiwu Gao,Excitation of Frustrated Translation and Nonadiabatic Adatom Hopping Induced by Inelastic Tunneling, Phys. Rev. Lett. 95, 226102 (2005). (link)
Kai Liu and Shiwu Gao,Adsorbate vibration and resonance lifetime broadening of a cobalt adatom on a Cu(111) surface, Phys. Rev. B 74, 195433 (2006). (link)
Kai Liu and Shiwu Gao,Water Adsorption on Na/Cu(111): State-Specific Coupling with Quantum Well States, J. Phys. Chem. C 116, 17613 (2012). (link)
Hualing Zeng, Bairen Zhu, Kai Liu, Jiahe Fan, Xiaodong Cui, and Q. M. Zhang,Low-frequency Raman modes and electronic excitations in atomically thin MoS₂films, Phys. Rev. B (Ripid Commun.) 86, 241301 (2012). (link)
Shan Dong, Anmin Zhang, Kai Liu, Jianting Ji, Y. G. Ye, X. G. Luo, X. H. Chen, Xiaoli Ma, Yinghao Jie, Changfeng Chen, Xiaoqun Wang, and Qingming Zhang,Ultralow-Frequency Collective Compression Mode and Strong Interlayer Coupling in Multilayer Black Phosphorus,Phys. Rev. Lett. 116, 087401 (2016). (link)
Jing Xu, Li-Fang Xu, Zhen-Zhen Li, Jian-Tao Wang, Zhe-Shuai Lin, Kai Liu, Yong-Ge Cao, and Annabella Selloni,Ab Initio Study of Water Adsorption and Reactivity on the (211) Surface of Anatase TiO₂, Phys. Rev. Applied 5, 064001 (2016). (link)
Bo Peng, Yaolin Xu, Kai Liu, Xiaoqun Wang, and Fokko M. Mulder,High-performance and low-cost sodium-ion anode based on a facile black phosphorus-carbon nanocomposite, Chem. Electro. Chem. 4, 1 (2017). (link)
Luojun Du, Qian Zhang, Benchao Gong, Mengzhou Liao, Jianqi Zhu, Hua Yu, Rui He, Kai Liu, Rong Yang, Dongxia Shi, Lin Gu, Feng Yan, Guangyu Zhang, and Qingming Zhang,Robust spin-vally polarization in commensurate MoS₂/graphene heterostructures, Phys. Rev. B 97, 115445 (2018). (link)
Bing-Jing Zhang, Kai Liu, and Zhong-Yi Lu,Tuning the magnetism of the top-layer FeAs on BaFe₂As₂(001): First-principles study, Phys. Rev. B 97, 165105 (2018). (link)