Condensed Matter Physics and Computational Materials Science including the high-pressure, structural, electronic, and magnetic properties for C, Si, Ge, 3d-metal, alloys and compounds.

Apri 1993- Mar 1996: Department of Materials Science, Tohoku University 
    Degree of Bachelor of Engineering 

Apri 1996- Mar 1998: Department of Materials Science, Tohoku University 
     Degree of Master of Engineering 

Apri 1998- Sep 2000: Department of Materials Science, Tohoku University
    Sep 13, 2000: Degree of Doctor of Philosophy 

Oct 2000-Mar 2002: JSPS postdoctoral fellow 
 at the Institute for Materials Research, Tohoku University, Japan

   

Jun 2002-Jun 2007: Associate Professor, Institute of Physics, Chinese Academy of Sciences

Jun 2007 to now: Professor, Institute of Physics, Chinese Academy of Sciences

   

Selected Publications

 

[67] Junying Chen, Xing Xie, Xinyu Oyang, Junnan Ding, Fangping Ouyang, Zongwen Liu, Jian-Tao Wang, Jun He, and Yanping Liu, Spin chain orientation and magneto-optical coupling in twisted NiPS₃ homostructures, APPLIED PHYSICS LETTERS 125, 113102 (2024); https://doi.org/10.1063/5.0223945

 

[66] Xing Xie, Junnan Ding, Biao Wu, Shaofei Li, Junying Chen, Jun He, Zongwen Liu, Jian-Tao Wang, and Yanping Liu*, Anomalous Phonon Behavior and Tunable Exciton Emissions:Insights into Pressure-Driven Dynamics in Silicon Phosphide, NANO LETTERS 24, 8189−8197 (2024); https://pubs.acs.org/doi/10.1021/acs.nanolett.4c02250

 

[65] Xing Xie, Biao Wu, Junnan Ding, Shaofei Li, Junying Chen, Jun He, Zongwen Liu, Jian-Tao Wang, and Yanping Liu*, Emergence of Optical Anisotropy in Moiré Superlattice viaHeterointerface Engineering, NANO LETTERS 24, 9186−9194 (2024); https://pubs.acs.org/doi/10.1021/acs.nanolett.4c01327

 

[64] Xujing Li, Houbing Huang, Fengxia Hu, Jian-Tao Wang,* and Changfeng Chen, Merons in strained PbZr_0.2Ti_0.8O₃ thin films: Insights from phase-field, PHYSICAL REVIEW B 109, 094116 (2024); https://doi.org/10.1103/PhysRevB.109.094116

 

[63] Hui Yu,# Dayu Yan,# Zhaopeng Guo, Yizhou Zhou, Xue Yang, Peiling Li, Zhijun Wang, Xiaojun Xiang, Junkai Li, Xiaoli Ma, Rui Zhou, Fang Hong, Yunxiao Wuli, Youguo Shi,* Jian-Tao Wang,* and Xiaohui Yu*, Observation of Emergent Superconductivity in the Topological Insulator Ta₂Pd₃Te₅ via Pressure Manipulation, J. Am. Chem. Soc. 146, 3890-3899 (2024); https://doi.org/10.1021/jacs.3c11364

 

[62] Jia-Zheng Hao, Bing-jie Wang, Feng-Xia Hu,* Jing Wang,* Jian-Tao Wang,* Hou-Bo Zhou, Fei-Ran Shen, Fei-Xiang Liang, Zi-Bing Yu, Yi-Hong Gao, Jia-Yan Law, Victorino Franco, Lun-Hua He,* Jun He, Dan Liu, Ji-Rong Sun, Bao-Gen Shen*, Competitive driving effect on calorics by dual-fields in ferroic materials with strong magnetostructural coupling, Acta Materialia 265, 119596 (2024); https://doi.org/10.1016/j.actamat.2023.119596

 

[61] Xing Xie, Junnan Ding, Biao Wu, Haihong Zheng, Shaofei Li, Jun He, Zongwen Liu, Jian-Tao Wang, and Yanping Liu*, Anisotropic optical characteristics of WS₂/ReS₂ heterostructures with broken rotational symmetry, APPLIED PHYSICS LETTERS 123, 222101 (2023); https://doi.org/10.1063/5.0170276

 

[60] Xing Xie, Junnan Ding, Biao Wu, Haihong Zheng, Shaofei Li, Jun He, Zongwen Liu, Jian-Tao Wang, Yanping Liu*, Unveiling layer-dependent interlayer coupling and vibrational properties in MoTe2 under high pressure, PHYSICAL REVIEW B 108, 155302 (2023);  https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.155302

 

[59] Haihong Zheng, Biao Wu, Shaofei Li, Junnan Ding, Jun He, Zongwen Liu, Chang-Tian Wang, Jian-Tao Wang, Anlian Pan*, Yanping Liu*, Localization-enhanced moiré exciton in twisted transition metal dichalcogenide heterotrilayer superlattices, Light-Sci. Appl. 12, 117 (2023);  https://doi.org/10.1038/s41377-023-01171-w

 

[58] Xing Xie, Junnan Ding, Biao Wu, Haihong Zheng, Shaofei Li, Chang-Tian Wang, Jun He, Zongwen Liu, Jian-Tao Wang, Yanping Liu*, Pressure-Induced Dynamic Tuning of Interlayer Coupling in Twisted WSe2 /WSe2 Homobilayers, NANO LETTERS 23, 8833–8841 (2023); https://doi.org/10.1021/acs.nanolett.3c01640

 

[57] Hou-Bo Zhou, Zi-Bing Yu, Feng-xia Hu*, Jian-Tao Wang*, Fei-Ran Shen, Jia-Zheng Hao, Lun-Hua He, Qing-Zhen Huang, Yi-Hong Gao, Bing-Jie Wang, Zhuo Yin, Zheng-Ying Tian, Jing Wang*, Yun-Zhong Chen, Ji-Rong Sun, Tong-Yun Zhao, Bao-Gen Shen*, Emergence of Invar effect with excellent mechanical property by electronic structure modulation in LaFe_11.6-xCoxSi_1.4 magnetocaloric materials, Acta Materialia 260, 119312 (2023); https://doi.org/10.1016/j.actamat.2023.119312 

 

[56] Kun Bu*, Jian-Tao Wang,* Topological nodal line semimetal with large nodal ring in an all-sp² hybridized carbon network formed by all-ten-membered carbon rings, PHYSICAL REVIEW B 107, 245111 (2023); https://link.aps.org/doi/10.1103/PhysRevB.107.245111

 

[55] He Zhang, Wei Zhong, Yanghao Meng, Binbin Yue*, Xiaohui Yu*, Jian-Tao Wang, Fang Hong*, Superconductivity above 12 K with possible multiband features in CsCl-type PbS, PHYSICAL REVIEW B 107, 174502 (2023); https://journals.aps.org/prb/pdf/10.1103/PhysRevB.107.174502  

 

[54] Binbin Yue,* Wei Zhong, Ting Wen, Yonggang Wang, Hui Yu, Xiaohui Yu, Changfeng Chen, Jian-Tao Wang*, Fang Hong*, Pressure-induced ferroelectric-to-superconductor transition in SnPS₃, PHYSICAL REVIEW B 107, L140501 (2023);  https://doi.org/10.1103/PhysRevB.107.L140501  

 

[53] Binbin Yue,* Wei Zhong, Wen Deng, Ting Wen, Yonggang Wang, Yunyu Yin, Pengfei Shan, Jian-Tao Wang, Xiaohui Yu,* and Fang Hong*, Insulator-to-Superconductor Transition in Quasi-One-Dimensional HfS3 under Pressure, J. Am. Chem. Soc. 145, 1301–1309 (2023); https://doi.org/10.1021/jacs.2c11184

 

[52] Lin Zhao, Xiaoli Ma, Cheng Tian, Changjiang Yi, Youguo Shi, Fang Hong, Xiaohui Yu, Yonghao Han,* and Jian-Tao Wang,* Raman scattering investigation of structural phase transition in compressed EuSn₂As₂, APPLIED PHYSICS LETTERS 121, 202201 (2022); https://doi.org/10.1063/5.0123813

 

[51] Yaxin Cao, Xicheng Wang, Jian-Tao Wang, Takatoshi Seto, Yuhua Wang, Unraveling the Evolution of Luminescence Center in an Eu-Doped Orthophosphate: Beyond the Probe Limitation to Trace Activator, Advanced Optical Materials 10, 2201806 (2022);  https://doi.org/10.1002/adom.202201806

 

[50] Muhammad Rizwan Khan, Kun Bu, Jian-Tao Wang,* and Changfeng Chen, Topological nodal surface semimetal states in Sr₅X₃ compounds (X=As, Sb, Bi), PHYSICAL REVIEW B 105, 245152 (2022); https://doi.org/10.1103/PhysRevB.105.245152

 

[49] Jian-Tao Wang,* Kun Bu, Yuting Qian, Hongming Weng, and Changfeng Chen, Pentagraphite C₈: An all-sp2 topological nodal-line semimetal, PHYSICAL REVIEW B 104, 245143 (2021); https://link.aps.org/doi/10.1103/PhysRevB.104.245143

 

[48] Jian-Tao Wang,* Changhao Wang, and Changfeng Chen, Pressure-densified new rhombohedral phase of EuSn₂As₂, PHYSICAL REVIEW B 104, L220101 (2021); https://link.aps.org/doi/10.1103/PhysRevB.104.L220101

 

[47] Yunyu Yin, Xiaoli Ma, Dayu Yan, Changjiang Yi, Binbin Yue, Jianhong Dai, Lin Zhao, Xiaohui Yu, Youguo Shi, Jian-Tao Wang, and Fang Hong, Pressure-driven electronic and structural phase transition in intrinsic magnetic topological insulator MnSb₂Te₄, PHYSICAL REVIEW B 104, 174114 (2021);  https://doi.org/10.1103/PhysRevB.104.174114

 

[46] Feiran Shen, Houbo Zhou, Fengxia Hu,* Jian-Tao Wang,* Hui Wu, Qingzhen Huang, Jiazheng Hao, Zibing Yu, Yihong Gao, Yuan Lin, Yangxin Wang, Cheng Zhang, Zhuo Yin, Jing Wang,* Sihao Deng, Jie Chen, Lunhua He,* Tianjiao Liang, Ji-Rong Sun, Tongyun Zhao, and Baogen Shen, A Distinct Spin Structure and Giant Baromagnetic Effect in MnNiGe Compounds with Fe-Doping, J. Am. Chem. Soc. 143, 6798-6804 (2021); https://doi.org/10.1021/jacs.1c02694

 

[45] Lin Zhao, Changjiang Yi, Chang-Tian Wang, Zhenhua Chi, Yunyu Yin, Xiaoli Ma, Jianhong Dai, Pengtao Yang, Binbin Yue, Jinguang Cheng, Fang Hong, Jian-Tao Wang,* Yonghao Han,* Youguo Shi,* and Xiaohui Yu,* Monoclinic EuSn₂As₂: A Novel High-Pressure Network Structure, PHYSICAL REVIEW LETTERS 126, 155701 (2021); https://doi.org/10.1103/PhysRevLett.126.155701

 

[44] Kun Bu, Yuting Qian, Jian-Tao Wang,* and Hongming Weng, Hybrid nodal chain in an orthorhombic graphene network, PHYSICAL REVIEW B 103, L081108 (2021); https://doi.org/10.1103/PhysRevB.103.L081108

 

[43] Jian-Tao Wang, Changfeng Chen, and Hiroshi Mizusek, Body centered cubic carbon BC14: An all-sp³ bonded full-fledged pentadiamond, PHYSICAL REVIEW B 102, 184106 (2020); https://link.aps.org/doi/10.1103/PhysRevB.102.184106

  

[42] Kun Bu, Jian-Tao Wang,* Hongming Weng, and Changfeng Chen, Topological semimetal in an sp²-sp³ hybridized carbon network with nodal rings, PHYSICAL REVIEW B 101, 205104 (2020); https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.205104

 

[41] Jun-Shuai Chai, Jian-Tao Wang,* and Li-Fang Xu，Mn-Doped Sr/Si(111)-(3 × 2) HCC Surfaces: Antiferromagnetic Semiconductors for Spintronic Applications, ACS Appl. Mater. Interfaces 12, 9918-9924 (2020); https://dx.doi.org/10.1021/acsami.9b20294

 

[40 ] Junsen Xiang, Sile Hu, Zhida Song, Meng Lv, Jiahao Zhang, Lingxiao Zhao, Wei Li, Ziyu Chen, Shuai Zhang, Jian-Tao Wang, Yi-feng Yang, Xi Dai, Frank Steglich, Genfu Chen, and Peijie Sun, Giant magnetic quantum oscillations in the thermal conductivity of TaAs: Indications of chiral zero sound, PHYSICAL REVIEW X 9, 031036 (2019); https://doi.org/10.1103/PhysRevX.9.031036

 

[39] Jian-Tao Wang, Yuting Qian, Hongming Weng, Enge Wang, and Changfeng Chen, Three-Dimensional Crystalline Modification of Graphene in all-sp² Hexagonal Lattices with or without Topological Nodal Lines, J. Phys. Chem. Lett. 10, 2515−2521 (2019);  https://doi.org/10.1021/acs.jpclett.9b00844

 

[38] Zhen-Zhen Li, Jian-Tao Wang,* Hiroshi Mizuseki, and Changfeng Chen, Computational discovery of a new rhombohedral diamond phase, PHYSICAL REVIEW B 98, 094107 (2018);  https://doi.org/10.1103/PhysRevB.98.094107

 

[37] Jian-Tao Wang,* Changfeng Chen, and Yoshiyuki Kawazoe, Topological nodal line semimetal in an orthorhombic graphene network structure, PHYSICAL REVIEW B 97, 245147 (2018); https://doi.org/10.1103/PhysRevB.97.245147

 

[36] Zhen-Zhen Li, Jia Chen, Simin Nie, Lifang Xu, Hiroshi Mizuseki, Hongming Weng, Jian-Tao Wang,* Orthorhombic carbon oC₂₄: A novel topological nodal line semimetal, Carbon, 133, 39 (2018); https://doi.org/10.1016/j.carbon.2018.03.003

 

[35] Jian-Tao Wang,* Simin Nie, Hongming Weng, Yoshiyuki Kawazoe, and Changfeng Chen, Topological Nodal-Net Semimetal in a Graphene Network Structure, PHYSICAL REVIEW LETTERS 120, 026402 (2018); https://doi.org/10.1103/PhysRevLett.120.026402

 

[34] Zhen-Zhen Li, Jian-Tao Wang,* Li-Fang Xu, and Changfeng Chen, Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon, PHYSICAL REVIEW B 94, 174102 (2016); https://doi.org/10.1103/PhysRevB.94.174102

 

[33] 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, PHYSICAL REVIEW APPLIED 5, 064001 (2016); https://doi.org/10.1103/PhysRevApplied.5.064001

 

[32] Jian-Tao Wang,* Hongming Weng, Simin Nie, Zhong Fang, Yoshiyuki Kawazoe, and Changfeng Chen, Body-Centered Orthorhombic C₁₆: A Novel Topological Node-Line Semimetal, PHYSICAL REVIEW LETTERS 116, 195501 (2016); https://doi.org/10.1103/PhysRevLett.116.195501

 

[31] Chao-Sheng Lian, Jian-Tao Wang,* and Changfeng Chen, Ab initio study of the anharmonic lattice dynamics of iron at theγ-δphase transition, PHYSICAL REVIEW B 92, 184110 (2015); https://doi.org/10.1103/PhysRevB.92.184110

 

[30] Zhen-Zhen Li, Chao-Sheng Lian, Jing Xu, Li-Fang Xu, Jian-Tao Wang,* and Changfeng Chen, Computational prediction of body-centered cubic carbon in an all-sp³ six-member ring configuration, PHYSICAL REVIEW B 91, 214106 (2015); https://doi.org/10.1103/PhysRevB.91.214106

 

[29] W.-D. Kong, S.-F. Wu, P. Richard, C.-S. Lian, J.-T. Wang, C.-L. Yang, Y.-G. Shi, and H. Ding, Raman scattering investigation of large positive magnetoresistance material WTe₂, APPLIED PHYSICS LETTERS 106, 081906 (2015); https://doi.org/10.1063/1.4913680

 

[28] Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, Phase stability and transition of BaSi₂-type disilicides and digermanides, PHYSICAL REVIEW B 91, 054107 (2015); https://doi.org/10.1103/PhysRevB.91.054107

 

[27] S. F. Wu, P. Richard, X. B. Wang, C. S. Lian, S. M. Nie, J. T. Wang, N. L. Wang, and H. Ding, Raman scattering investigation of the electron-phonon coupling in superconducting Nd(O,F)BiS_2, PHYSICAL REVIEW B 90, 054519 (2014); https://doi.org/10.1103/PhysRevB.90.054519

 

[26] Hongxian Xie, Fuxing Yin, Tao Yu, Jian-Tao Wang, and Chunyong Liang, Chunyong Liang, Mechanism for direct graphite-to-diamond phase transition, SCIENTIFIC REPORTS 4, 5930 (2014); https://www.nature.com/articles/srep05930

 

[25] S.-F. Wu, P. Richard, W.-L. Zhang, C.-S. Lian, Y.-L. Sun, G.-H. Cao, J.-T. Wang, and H. Ding, Raman scattering investigation of superconducting Ba₂Ti₂Fe₂As₄O, PHYSICAL REVIEW B 89, 134522 (2014); https://doi.org/10.1103/PhysRevB.89.134522

 

[24] Jian-Tao Wang, Changfeng Chen, Enge Wang & Yoshiyuki Kawazoe, A New Carbon Allotrope with Six-Fold Helical Chains in all-sp² Bonding Networks, SCIENTIFIC REPORTS 4, 4339 (2014); https://www.nature.com/articles/srep04339

 

[23] Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, New Carbon Allotropes with Helical Chains of Complementary Chirality Connected by Ethene-typeπ-Conjugation, SCIENTIFIC REPORTS 3, 3077 (2013); https://www.nature.com/articles/srep03077

 

[22] Jian-Tao Wang, Changfeng Chen, Hiroshi Mizuseki, and Yoshiyuki Kawazoe, Kinetic Origin of Divergent Decompression Pathways in Silicon and Germanium, PHYSICAL REVIEW LETTERS 110, 165503 (2013); https://doi.org/10.1103/PhysRevLett.110.165503

 

[21] Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, New cubic carbon phase via graphitic sheet rumpling, PHYSICAL REVIEW B 85, 214104 (2012); https://doi.org/10.1103/PhysRevB.85.214104

 

[20] Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations, PHYSICAL REVIEW B 85, 033410 (2012); https://doi.org/10.1103/PhysRevB.85.033410

 

[19] Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, Mechanism for direct conversion of graphite to diamond, PHYSICAL REVIEW B 84, 012102 (2011);  https://doi.org/10.1103/PhysRevB.84.012102

 

[18] Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, Low-Temperature Phase Transformation from Graphite to sp³ Orthorhombic Carbon, PHYSICAL REVIEW LETTERS 106, 075501 (2011); https://doi.org/10.1103/PhysRevLett.106.075501  

 

[17] Jian-Tao Wang, Changfeng Chen, Enge Wang, and Yoshiyuki Kawazoe, Magic Monatomic Linear Chains for Mn Nanowire Self-Assembly on Si(001), PHYSICAL REVIEW LETTERS 105, 116102 (2010); https://doi.org/10.1103/PhysRevLett.105.116102

  

[16] Jian-Tao Wang, Changfeng Chen, E. G. Wang, Ding-Sheng Wang, H. Mizuseki, and Y. Kawazoe, Highly stable and symmetric boron caged B@Co₁₂@B₈₀ core-shell cluster, APPLIED PHYSICS LETTERS 94, 133102 (2009); https://doi.org/10.1063/1.3111444

 

[15] Jian-Tao Wang, Changfeng Chen, E. G. Wang, Ding-Sheng Wang, H. Mizuseki, and Y. Kawazoe, Effect of strain on the energetics and kinetics of dissociation of Sb₄ on Ge(001), PHYSICAL REVIEW B 78, 073403 (2008);  https://doi.org/10.1103/PhysRevB.78.073403

 

[14] En-Zuo Liu, Chong-Yu Wang, and Jian-Tao Wang, Dimer-breaking-assisted exchange mechanism in surfactant-mediated epitaxial growth of Ge on Si(001): Ab initio total energy calculations, PHYSICAL REVIEW B 76, 193301 (2007); https://doi.org/10.1103/PhysRevB.76.193301  

 

[13] En-Zuo Liu, Chong-Yu Wang, and Jian-Tao Wang, Adsorption, diffusion, and site exchange for Ge ad-dimers on Sb-covered Si(001) from first-principles total-energy calculations, PHYSICAL REVIEW B 74, 075303 (2006); https://doi.org/10.1103/PhysRevB.74.075303  

 

[12] Jian-Tao Wang, Ding-Sheng Wang, Changfeng Chen, O. Nashima, T. Kanomata, H. Mizuseki and Y. Kawazoe, Vacancy induced structural and magnetic transition in MnCo1-xGe, APPLIED PHYSICS LETTERS 89, 262504 (2006); https://doi.org/10.1063/1.2424273    

 

[11] Jian-Tao Wang, Changfeng Chen, E. G. Wang, Ding-Sheng Wang, H. Mizuseki, and Y. Kawazoe, Two-stage rotation mechanism for group-v precursor dissociation on Si(001), PHYSICAL REVIEW LETTERS 97, 046103 (2006); https://doi.org/10.1103/PhysRevLett.97.046103

 

[10] Jian-Tao Wang, Ding-Sheng Wang, and Y. Kawazoe, Finite-temperature magnetism of tetragonal iron, APPLIED PHYSICS LETTERS 88, 132513 (2006); https://doi.org/10.1063/1.2191469

 

[9] Jian-Tao Wang, E. G. Wang, D. S. Wang, H. Mizuseki, Y. Kawazoe, M. Naitoh, and S. Nishigaki, Dynamic ad-dimer twisting assisted nanowire self-assembly on Si(001), PHYSICAL REVIEW LETTERS 94, 226103 (2005); https://doi.org/10.1103/PhysRevLett.94.226103

 

[8] A. Fujita, K. Fukamichi, J.-T. Wang, and Y. Kawazoe, Large magnetovolume effects and band structure of itinerant-electron metamagnetic La(Fe_xSi_1-x)₁₃ compounds, PHYSICAL REVIEW B 68, 104431 (2003);  https://doi.org/10.1103/PhysRevB.68.104431

 

[7] S. Tsunekawa,* S. Ito, Y. Kawazoe, and J.-T. Wang, Critical Size of the Phase Transition from Cubic to Tetragonal in Pure Zirconia Nanoparticles, NANO LETTERS 3, 871-875 (2003); https://pubs.acs.org/doi/abs/10.1021/nl034129t

 

[6] Jian-Tao Wang, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Tomihiro Hashizume, Masamichi Naitoh, Ding-Sheng Wang and En-Ge Wang, Stability of Sb line structures on Si(001), PHYSICAL REVIEW B 67, 193307 (2003); https://doi.org/10.1103/PhysRevB.67.193307

 

[5] Jian-Tao Wang, Ding-Sheng Wang, Yoshiyuki Kawazoe, Magnetic phase competing in MnAu systems, APPLIED PHYSICS LETTERS 79, 1507-1509 (2001); https://doi.org/10.1063/1.1401787

 

[4] A. Yoshihara, J. T. Wang, K. Takanashi, K. Himi, Y. Kawazoe, H. Fujimori, and P. Grunberg, Interlayer exchange coupling in fine-layered Fe/Au superlattices, PHYSICAL REVIEW B 63, 100405(R) (2001);  https://doi.org/10.1103/PhysRevB.63.100405

 

[3] Jian-Tao Wang, Lei Zhou, Ding-Sheng Wang, Yoshiyuki Kawazoe, Exchange interaction and magnetic phase transition in layered Fe/Au(001) superlattices, PHYSICAL REVIEW B 62, 3354-3360 (2000); https://doi.org/10.1103/PhysRevB.62.3354

 

[2] Jian-Tao Wang, Lei Zhou, and Yoshiyuki Kawazoe, Ab initio studies on the structural and magnetic properties of FeCu superlattices, PHYSICAL REVIEW B 60, 3025-3028 (1999); https://doi.org/10.1103/PhysRevB.60.3025

 

[1] Jian-Tao Wang, Zhi-Qiang Li, Lei Zhou, and Yoshiyuki Kawazoe, Stabilities of spin configuration and exchange interactions in (Cr, Mn, Fe) Ag monatomic multilayers, PHYSICAL REVIEW B 59, 6974 (1999); https://doi.org/10.1103/PhysRevB.59.6974

1. Using first-principles calculations, we unveil an atomistic nucleation process of monoatomic Mn nanowire self-assembly on Si(001). We find that Mn adatoms form magic 3n t 1 atom dense trimerlike linear chains (DTLCs) driven by pedestal site adsorption. Moreover, the length of DTLCs is limited by a competing process to form three-dimensional D3h-Mn5 clusters in early stages. These results establish a new structural model distinct from the dimerlike linear chains for III and IV group elements on Si(001) and provide a natural explanation for recent experimental observations. Physical Review Letters 105, 116102 (2010).
2. The geometry, stability, and electronic properties of B@Co12@Bn and Co13@Bn clusters with a wide range n=55 up to 92 are studied by ab initio calculations. We find that B@Co12@B80 and Co13@B80 with closed B80 shell are two stable magic clusters with nearly perfect icosahedral symmetry, and B@Co12@B80 is more stable than Co13@B80 energetically. The strong core-shell bonding yields a very large energy gain of 30 eV. This high stability is attributed to the favorable closed-shell atomic and electronic structures. The B@Co12@B80 exhibits a large highest occupied and lowest unoccupied energy gap (0.96 eV) that is close to the value for isolated B80 fullerene. Applied Physics Letters 94, 133102 (2009)
3. A comprehensive search for the precursor dissociation of antimony tetramers on Ge(001)with strain was carried out using first-principles calculations. We reveal a square intermediate anisotropy dissociation pathway across the surface dimer row, where the dissociation energetics and kinetics can be qualitatively altered by the strain and lead to divergent dissociation pathways and patterns with substratedimer-bond breaking due to the weak interactions between Ge-Ge and Sb-Ge bonds. Physical Review B78, 073403 (2008)
4. We reveal a two-stage double piecewise rotation mechanism for the tetramer to ad-dimer conversion involving two distinct pathways on Si(001): one along the surface dimer row via a rhombus intermediate state and the other across the surface dimer row via a rotated rhombus intermediate state. These two-stage double piecewise rotation processes play a key role in lowering the kinetic barrier by establishing and maintaining energetically favorable bonding between adatoms and substrate atoms. Physical Review Letters 97, 046103 (2006)
5. Based on ab initio total energy calculation, we show that a dynamic ad-dimer twisting assisted (DATA) process plays a crucial role in facilitating a novel structural reconstruction involving surface and subsurface atoms on Si(001). It leads to self-assembly of long nanowires of group-V elements (Bi, Sb) in the trenches of surface dimer vacancy lines (DVLs) with a characteristic double-dimer configuration. Physical Review Letters 94, 226103 (2005).

已指导学生

王新全  博士研究生  070201-理论物理  

牛春要  博士研究生  070201-理论物理  

范雪兰  博士研究生  070201-理论物理  

廉朝胜  博士研究生  070201-理论物理  

李珍珍  博士研究生  070201-理论物理  

柴俊帅  博士研究生  070201-理论物理  

杨广  博士研究生  070201-理论物理  

卜坤  博士研究生  070201-理论物理  

现指导学生

李玉峰  博士研究生  070201-理论物理  

李文通  博士研究生  070201-理论物理  

陶冶  博士研究生  070201-理论物理