General
Dr. Jian-Tao Wang
Email:wjt@aphy.iphy.ac.cn
Telephone:010-82649471
Mobile phone:
Address:P.O.Box 603, Beijing  
Postcode:100190 CHINA 

Research Areas

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.

Education

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

Experience

   
Work Experience
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

Publications

   
Papers

107. Structural stability and electronic properties of alkaline-earth metal induced Si(111)-(3x2) surfaces, Jun-Shuai Chai, Zhen-Zhen Li, Li-Fang Xu and Jian-Tao Wang*,Phys.Chem.Chem.Phys., 20, 25235 (2018).

106. A new carbon allotrope with orthorhombic symmetry formed via graphitic sheet buckling, Zhen-Zhen Li and Jian-Tao Wang*, Phys.Chem.Chem.Phys., 20, 22762 (2018).

105. Computational discovery of a new rhombohedral diamond phase, Zhen-Zhen Li, Jian-Tao Wang,* Hiroshi Mizuseki, and Changfeng Chen,PHYSICAL REVIEW B 98, 094107 (2018).

104. Topological nodal line semimetal in an orthorhombic graphene network structure, Jian-Tao Wang,* Changfeng Chen, and Yoshiyuki Kawazoe, PHYSICAL REVIEW B 97, 245147 (2018).

103. Orthorhombic carbon oC24: A novel topological nodal line semimetal, Zhen-Zhen Li, Jia Chen, Simin Nie, Lifang Xu, Hiroshi Mizuseki, Hongming Weng, Jian-Tao Wang,Carbon, 133, 39 (2018).

102. Topological Nodal-Net Semimetal in a Graphene Network Structure, Jian-Tao Wang,* Simin Nie, Hongming Weng, Yoshiyuki Kawazoe, and Changfeng Chen, PHYSICAL REVIEW LETTERS 120, 026402 (2018).

101. New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes, Jian-Tao Wang, Changfeng Chen, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Phys.Chem.Chem.Phys. 20, 7962 (2018).

100. The Reactivity of Anatase TiO2 (211) Surface and the Bond- Charge Counting Model, BOOK: Titanium Dioxide, Chapter 1, page 3-23.  InTech (2017), Jing Xu, Li-Fang Xu, Jian-Tao Wang and Annabella Selloni, http://dx.doi.org/10.5772/intechopen.69141 

99. Computational prediction of a simple cubic carbon allotrope consisting of C12 clusters, Kun Bu, Zhen-Zhen Li, and Jian-Tao Wang*, Journal of Chemical Physics 147, 064512 (2017); doi: 10.1063/1.4986164

98. Phonon-mediated high-T-c superconductivity in hole-doped diamond-like crystalline hydrocarbon, Chao-Sheng Lian, Jian-Tao Wang*, Wenhui Duan, and Changfeng Chen, SCIENTIFIC REPORTS 7, 1464  (2017).

97. Self-assembly of glycine on Cu(001): the effect of temperature and polarity,   Jing Xu, Zheshuai Lin, Sheng Meng, Jian-Tao Wang*, Lifang Xu and Enge Wang, RSC ADVANCES 7, 4116 (2017) 

96. Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon, Zhen-Zhen Li, Jian-Tao Wang, Li-Fang Xu, and Changfeng Chen, PHYSICAL REVIEW B 94, 174102 (2016).

95. Ab Initio Study of Water Adsorption and Reactivity on the (211) Surface of Anatase TiO2, Jing Xu, Li-Fang Xu,* Zhen-Zhen Li, Jian-Tao Wang,* Zhe-Shuai Lin, Kai Liu, Yong-Ge Cao, and Annabella Selloni, PHYSICAL REVIEW APPLIED 5, 064001 (2016).

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

93. Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp2 Hybrid Networks, Jian-Tao Wang, Changfeng Chen, Han-Dong Li, Hiroshi Mizuseki, and Yoshiyuki Kawazoe, Sci. Rep. 6, 24665; doi: 10.1038/srep24665 (2016).

92. H18 Carbon: A New Metallic Phase with sp2-sp3 Hybridized Bonding NetworkChun-Xiang Zhao, Chun-Yao Niu, Zhi-Jie Qin, Xiao Yan Ren, Jian-Tao Wang, Jun-Hyung Cho, and Yu Jia, Sci. Rep. 6, 21879; doi: 10.1038/srep21879 (2016).

91. Ab initio study of the anharmonic lattice dynamics of iron at theγ-δphase transition, Chao-Sheng Lian, Jian-Tao Wang,* and Changfeng Chen, PHYSICAL REVIEW B 92, 184110 (2015).

90. Computational prediction of body-centered cubic carbon in an all-sp(3) six-member ring configuration, Li, Zhen-Zhen; Lian, Chao-Sheng; Xu, Jing; Xu Li-Fang, Wang Jian-Tao,* Chen Changfeng, PHYSICAL REVIEW B 91, 214106 (2015).

89. Adsorption of glycine on diamond (001): Role of bond angle of carbon atoms, Li Lin; Xu Jing; Xu Li-Fang; Lian Chao-Sheng; Li Jun-Jie; Wang Jian-Tao; Gu Chang-Zhi, CHINESE PHYSICS B 24, 056803 (2015).

88. Raman scattering investigation of large positive magnetoresistance material WTe2, Kong, WD; Wu, S-F.; Richard, P.; Lian, C-S.; Wang, J-T.; Yang, C-L.; Shi, Y-G; Ding, H., APPLIED PHYSICS LETTERS 106, 081906 (2015).

87. Phase stability and transition of BaSi2-type disilicides and digermanides, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, PHYSICAL REVIEW B 91, 054107 (2015).

86. Crystalline structures of polymeric hydrocarbon with 3,4-fold helical chains, Chao-Sheng Lian, Han-Dong Li and Jian-Tao Wang

SCIENTIFIC REPORTS 5, 7723 (2015).

85. Structural stability and electronic properties of carbon star lattice monolayer, Xue-Lan Fan, Chun-Yao Niu, Xin-Quan Wang, Jian-Tao Wang, and Han-Dong Li, Chin. Phys. B 23, 096104 (2014).

84. Raman scattering investigation of the electron-phonon coupling in superconducting Nd(O,F)BiS2, S. F. Wu, P. Richard, X. B. Wang, C. S. Lian, S. M. Nie, J. T. Wang, N. L. Wang, and H. Ding, PHYSICAL REVIEW B 90, 054519 (2014)

83. Mechanism for direct graphite-to-diamond phase transition, Xie, Hongxian*, Yin, Fuxing; Yu, Tao; Wang, Jian-Tao*; Liang, Chunyong, SCIENTIFIC REPORTS 4, 5930 (2014).

82. Three-dimensional three-connected tetragonal BN: Ab initio calculations, Chun-Yao Niu, Jian-Tao Wang, Physics Letters A378, 2303–2307 (2014).

81. QSTR Studies on Acute Toxicity and Mutagenicity of Halogenated Benzenes, Zhou, Zhi-Xiang; Fan, Xue-Lan ; Liu, Yang-Hua; Li, Han-Dong;Wang, Jian-Tao, ASIAN JOURNAL OF CHEMISTRY 26, 2707-2710 (2014)

80. Three-dimensional polymeric structures of single-wall carbon nanotubes, Chao-Sheng Lian and Jian-Tao Wang, JOURNAL OF CHEMICAL PHYSICS 140, 204709 (2014).

79. Raman scattering investigation of superconducting Ba2Ti2Fe2As4O, S.-F. Wu, P. Richard, W.-L. Zhang, C.-S. Lian, Y.-L. Sun, G.-H. Cao, J.-T. Wang, and H. Ding, PHYSICAL REVIEW B 89, 134522 (2014).

78. Structural and electronic properties of linear and angular polycyclic aromatic hydrocarbons, Xue-LanFan, Xin-QuanWang, Jian-TaoWang, Han-Dong Li, Physics Letters A 378, 1379-1382 (2014).

77. A New Carbon Allotrope with Six-Fold Helical Chains in all-sp(2) Bonding Networks, Wang, Jian-Tao; Chen, Changfeng; Wang, Enge; Kawazoe, Yoshiyuki, SCIENTIFIC REPORTS 4, 4339 (2014).

76. K-6 carbon: A metallic carbon allotrope in sp(3) bonding networks, Niu, Chun-Yao; Wang, Xin-Quan; Wang, Jian-Tao, JOURNAL OF CHEMICAL PHYSICS 140, 054514 (2014).

75. Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods, Zhang Xiao-Long ;Zhou Zhi-Xiang; Liu Yang-Hua; Fan Xue-Lan ; Li Han-Dong, Wang Jian-Tao, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 33, 244-252 (2014).

74. QSAR stlldy of nitrobenzene compounds actte toxicity in mice, ZHANG Xiao-long, ZHOU Zhi-xiang, FAN Xue-kan, LI han-dong, WANG Jian-taoChemical Research and Application, 25, 347-350 (2013).

73. Energetics and kinetics of direct phase conversion from graphite to diamond, Wang JianTao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 56, 2266-2271 (2013).

72. Adsorption and dissociation of oxygen molecules on Si(111)-(7x7) surface, Niu, Chun-Yao; Wang, Jian-Tao, JOURNAL OF CHEMICAL PHYSICS 139, 194709 (2013)

71. New Carbon Allotropes with Helical Chains of Complementary Chirality Connected by Ethene-type pi-Conjugation, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, SCIENTIFIC REPORTS 3, 3077 (2013).

70. Size-selective self-assembly of magnetic Mn nanoclusters on Si(111), Niu, Chun-Yao; Wang, Jian-Tao; Wang, Enge, Chen Changfeng, J. Chem. Phys. 138, 164705 (2013).

69. First-principles study of point defects in solar cell semiconductor CuI, Hui Chen, Chong-Yu Wang; Wang, Jian-Tao Wang, PHYSICA B-CONDENSED MATTER 413, 116-119 (2013).

68. Kinetic Origin of Divergent Decompression Pathways in Silicon and Germanium, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, Phys. Rev. Lett. 110, 165503 (2013).

67. Hydrogenated K4 carbon: A new stable cubic gauche structure of carbon hydride, Chao-Sheng Lian, Xin-Quan Wang, and Jian-Tao Wang, J. Chem. Phys. 138, 024702 (2013).

66. Prediction of a new two-dimensional metallic carbon allotrope, Xin-Quan Wang, Han-Dong Li and Jian-Tao Wang, Phys. Chem. Chem. Phys. 15, 2024 (2013).

65. First-principles study of point defects in solar cell semiconductor CuInS2, Chen, H. Wang, CY. Wang, JT.  Hu, XP and Zhou, SX., J. Appl. Phys. 112, 084513 (2012).

64. Detailed check of the LDA plus U and GGA plus U corrected method for defect calculations in wurtzite ZnO, Huang, Gui-Yang; Wang, Chong-Yu; Wang, Jian-Tao, COMPUTER PHYSICS COMMUNICATIONS  183, 1749 (2012).

63. Phase conversion from graphite toward a simple monoclinic sp(3)-carbon allotrope, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, J. Chem. Phys. 137, 024502 (2012).

62. New cubic carbon phase via graphitic sheet rumpling, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, Phys. Rev. B 85, 214104 (2012).

61. Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, Phys. Rev. B 85, 033410 (2012).

60. Structural stabilities and electronic properties of planar C-4 carbon sheet and nanoribbons, Wang, Xin-Quan; Li, Han-Dong; Wang, Jian-Tao, Phys. Chem. Chem. Phys. 14, 11107 (2012).

59. Induced ferromagnetism in one-side semihydrogenated silicene and germanene, Wang, Xin-Quan; Li, Han-Dong; Wang, Jian-Tao, Phys. Chem. Chem. Phys. 14, 3031 (2012).

58. Magnetic and electronic properties of Cr, Mn, and Fe adatoms on Si(001): A first-principles study, Niu, Chun-Yao; Wang, Jian-Tao, SOLID STATE COMMUNICATIONS 152, 127-131 (2012).

57. Mechanism for direct conversion of graphite to diamond, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, Phys. Rev. B 84, 012102 (2011).

56. Structural stabilities and electronic properties of fully hydrogenated SiC sheet,  Wang, Xin-Quan; Wang, Jian-Tao, PHYSICS LETTERS A 375, 2676 (2011).

55. Adsorption of Au and Pt dimers on Ge(001) and Si(001): A first-principles study, Niu, Chun-Yao; Wang, Jian-Tao, SOLID STATE COMMUNICATIONS 151, 655-658 (2011).

54. Low-Temperature Phase Transformation from Graphite to sp(3) Orthorhombic Carbon, Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki, Phys. Rev. Lett. 106, 075501 (2011).

53. Ab initio studies on the mechanic and magnetic properties of PdHx, Cui Xin; Liang Xi-Xia; Wang Jian-Tao; et al. CHINESE PHYSICS B 20, 026201 (2011).

52. Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m, n=5,6) following an 18-electron principle, Wang, C. H.; Xu, L. F.; Fan, Xue-Lan; Wang, Jian-Tao, PHYSICS LETTERS A 375, 562-567 (2011).

51. Magic Monatomic Linear Chains for Mn Nanowire Self-Assembly on Si(001)Wang JT, Chen CF, Wang EG, Kawazoe Y. Phys. Rev. Lett. 105, 116102 (2010).

50. Structural stability and hydrogen diffusion in TiHx alloys, Wang XQ, Wang JT, SOLID STATE COMMUNICATIONS 150, 1715 (2010).

49. Phase stability of carbon clathrates at high pressure, Wang JT, Chen CF, Wang DS, et al. JOURNAL OF APPLIED PHYSICS 107, 063507 (2010).

48. Atomistic nucleation and growth mechanism for single-wall carbon nanotubes on catalytic nanoparticle surfaces, Wang JT, Chen CF, Ohno K, et al.   NANOTECHNOLOGY 21, 115602 (2010). 

47. Mechanical and Magnetic Properties of Rh and RhH: First-Principles Calculations, Cui X, Wang JT, Liang XX, et al. CHINESE PHYSICS LETTERS 27, 027101 (2010).

46. First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO, Huang GY, Wang CY, Wang JT,   CHINESE PHYSICS B 19, 013101 (2010).

45. First-principles study of extensive dopants in wurtzite ZnO, Huang GY, Wang CY, Wang JT,   PHYSICA B-CONDENSED MATTER 405, 158 (2010).

44. Highly stable and symmetric boron caged B@Co-12@B-80 core-shell cluster, Wang JT, Chen CF, Wang EG, et al. APPLIED PHYSICS LETTERS 94, 133102 (2009).

43. First-principles study of diffusion of Li, Na, K and Ag in ZnO, Huang GY, Wang CY, Wang JT, JOURNAL OF PHYSICS-CONDENSED MATTER 21, 345802 (2009).

42. Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study, Huang GY, Wang CY, Wang JT, JOURNAL OF APPLIED PHYSICS 105, 073504 (2009).

41. First-principles study of the diffusion of Ga via interstitial-mediated mechanisms in ZnO, Huang GY, Wang CY, Wang JT, SCRIPTA MATERIALIA 61, 324-326 (2009).

40. First-principles study of diffusion of oxygen vacancies and interstitials in ZnO, Huang GY, Wang CY, Wang JT, JOURNAL OF PHYSICS-CONDENSED MATTER 21, 195403 (2009).

39. First-principles study of diffusion of zinc vacancies and interstitials in ZnO, Huang GY, Wang CY, Wang JT, SOLID STATE COMMUNICATIONS 149, 199-204 (2009).

38. Ab initio studies on the structural and magnetic properties of RhH, Cui X, Wang JT, Liang XX, et al. SOLID STATE COMMUNICATIONS 149, 322-324 (2009).

37. Formation of Ga dimer linear chains on Si(001): a first-principles study, Liu EZ, Wang JT, Wang CY, et al. JOURNAL OF PHYSICS-CONDENSED MATTER 20, 445002 (2008).

36. Effect of strain on the energetics and kinetics of dissociation of Sb-4 on Ge(001), Wang JT, Chen CF, Wang EG, et al. PHYSICAL REVIEW B 78, 073403 (2008).

35. Dimer-breaking-assisted exchange mechanism in surfactant-mediated epitaxial growth of Ge on Si(001): Ab initio total energy calculations, Liu EZ, Wang CY, Wang JT, PHYSICAL REVIEW B 76, 193301 (2007).

34. Adsorption, diffusion, and site exchange for Ge ad-dimers on Sb-covered Si(001) from first-principles total-energy calculations, Liu EZ, Wang CY, Wang JT,  PHYSICAL REVIEW B 74, 075303 (2006).

33. Vacancy induced structural and magnetic transition in MnCo1-xGe, Wang JT, Wang DS, Chen CF, et al. APPLIED PHYSICS LETTERS 89, 262504 (2006).

32. Two-stage rotation mechanism for group-v precursor dissociation on Si(001), Wang JT, Chen CF, Wang EG, et al.  Phys. Rev. Lett. 97, 046103 (2006).

31. Dynamic formation process of Bi line structure on Si(100) surface, Wang JT, Wang DS, Wang EG, et al., COMPUTATIONAL MATERIALS SCIENCE 36, 135-138 (2006).

30. Finite-temperature magnetism of tetragonal iron, Wang JT, Wang DS, Kawazoe Y. APPLIED PHYSICS LETTERS 88, 132513 (2006).

29. Lattice constants and electron gap energies of nano- and subnano-sized cerium oxides from the experiments and first-principles calculations, Tsunekawa S, Wang JT, Kawazoe Y, JOURNAL OF ALLOYS AND COMPOUNDS 408 1145-1148 (2006)

28. Dynamic ad-dimer twisting assisted nanowire self-assembly on Si(001), Wang JT, Wang EG, Wang DS, et al. Phys. Rev. Lett. 94, 226103 (2005).

27. Magnetism of Zr atomic wires, Zhu ZL, Wang JT, Jia JF, et al. CHINESE PHYSICS 14, 2106-2109 (2005).

26. First-principles study of the electronic properties of gamma/gamma interface in Ni based superalloys, Geng CY, Wang CY, Wang JT, et al. MATERIALS TRANSACTIONS 46, 122-1126 (2005).

25. Large magnetovolume effects and band structure of itinerant-electron metamagnetic La(FexSi1-x)(13) compounds, Fujita A, Fukamichi K, Wang JT, et al. PHYSICAL REVIEW B 68, 104431 (2003).

24. Blueshifts in the ultraviolet absorption spectra of cerium oxide nanocrystallites, Tsunekawa S, Wang JT, Kawazoe Y, et al. JOURNAL OF APPLIED PHYSICS 94, 3654-3656 (2003).

23. Critical size of the phase transition from cubic to tetragonal in pure zirconia nanoparticles, Tsunekawa S, Ito S, Kawazoe Y, Wang JT. NANO LETTERS 3, 871-875 (2003).

22. Stability of Sb line structures on Si(001), Wang JT, Mizuseki H, Kawazoe Y, et al. PHYSICAL REVIEW B 67, 193307 (2003).

21. ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L10 Ordered 3d/Au Superlattices, Wang JT, Wang DS; Kawazoe Y. Materials Transactions, 44, 1529-1534 (2003).

20. Molecular Orbital Analysis of Frontier Orbitals for Molecular Electronics: A Case Study of Unimolecular Rectifier and Photovoltaic Cell, H. Mizuseki, R. V. Belosludov, A. A. Farajian, N. Igarashi, J.-T. Wang, H. Chen, C. Majumder, S. Miura, and Y. Kawazoe, Sci. Technol. Adv. Mater. 4, 377-382 (2003).

19. Ab initio-Monte Carlo studies on magnetic properties of tetragonal L1(0) ordered 3d/Au superlattices, Wang JT, Wang DS, Kawazoe Y, MATERIALS TRANSACTIONS 44, 1529-1534 (2003).

18. Simulation study on geometric and electronic structure of photovoltaic molecules, H. Mizuseki, N. Igarashi, C. Majumder, R.V. Belosludov, A.A. Farajian, J.-T. Wang, ORGANIC AND POLYMERIC MATERIALS AND DEVICES 725, 199-203 (2002).

17. Exchange interaction and magnetic phase transition in layered Fe/Au superlattices, Wang JT, Zhou L, Wang DS, et al. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 226, 633 (2001).

16. Magnetic phase competing in MnAu systems, Wang JT, Wang DS, Kawazoe Y, APPLIED PHYSICS LETTERS 79, 1507-1509 (2001).

15. Interlayer exchange coupling in fine-layered Fe/Au superlattices, Yoshihara A, Wang JT, Takanashi K, et al. PHYSICAL REVIEW B 63, 100405(2001).

14. Realization of an effective ultrahigh magnetic field on a nanoscale, Chui ST, Wang JT, Zhou L, et al. JOURNAL OF PHYSICS-CONDENSED MATTER 13, L49-L55 (2001).

13. Exchange interaction and magnetic phase transition in layered Fe/Au(001) superlattices, Wang JT, Zhou L, Wang DS, et al. PHYSICAL REVIEW B 62, 3354-3360 (2000).

12, Ab initio-Monte Carlo studies on the finite-temperature properties of L1(0) FeAu superlattice, Wang JT, Zhou L, Wang DS, et al. MATERIALS TRANSACTIONS JIM 41, 601-604 (2000).

11. First-principles studies on the structural and magnetic properties of 3d/(Cu, Ag, Au) multilayers, Wang JT, Zhou L, Kawazoe Y. MATERIALS TRANSACTIONS JIM 40, 1228-1236 (1999).

10. Orbital correlation effects in transition metal microclusters, Zhou L, Wang JT, Wang DS, et al. MATERIALS TRANSACTIONS JIM 40, 1237-1243 (1999).

9. Ab initio studies on the structural and magnetic properties of FeCu superlattices, Wang JT, Zhou L, Kawazoe Y, et al. PHYSICAL REVIEW B 60, 3025-3028 (1999).

8. Stabilities of spin configuration and exchange interactions in (Cr, Mn, Fe) Ag monatomic multilayers, Wang JT, Li ZQ, Zhou L, et al. PHYSICAL REVIEW B 59, 6974-6978 (1999).

7. Quantum method for calculating the coercivities of transition metal magnetic systems, L. Zhou, Q. Sun, J. T. Wang, J. Z. Yu and Y. Kawazoe, J. Magn. Soc.Japan 23 (1999) 412-414.

6. First-principles studies on the structural and magnetic properties of  (Cr, Mn, Fe)/Ag monatomic multilayers, Jian-Tao Wang, Zhi-Qiang Li and Yoshiyuki Kawazoe, J. Magn. Soc.Japan 23 (1999) 584-586.

5. First-principles studies on the structural and magnetic properties of (Gr, Mn, Fe)/Ag monatomic multilayers, Wang JT, Li ZQ, Kawazoe Y. JOURNAL OF PHYSICS-CONDENSED MATTER 10, 9655-9662 (1998).

4. First-principles study of the magnetic and the electronic properties of Fe-m/Au-n multilayers, Wang JT, Li ZQ, Sun Q, et al. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 183, 42-48 (1998).

3. Effects of cluster-cluster interactions on the structure and magnetic properties in (Fe-6)(2), Sun Q, Wang Q, Yu JZ, Li ZQ, Wang JT and Kawazoe Y, MATERIALS SCIENCE AND ENGINEERING A 241, 137-140 (1998).

2. Local magnetism of 3d and 4d impurities in Ag and Pd clusters, Sun Q, Wang Q, Yu JZ, Li ZQ, Wang JT and Kawazoe Y. JOURNAL DE PHYSIQUE I 10, 1233-1244 (1997). 

1. First-principles calculation of the structural and magnetic properties of Fe/Au and Cr/Au monatomic multilayers, Wang JT, Li ZQ, Kawazoe Y. JOURNAL OF PHYSICS-CONDENSED MATTER 9, 4549-4556 (1997). 

Research Interests

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).

Students

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  

现指导学生

柴俊帅  博士研究生  070201-理论物理  

卜坤  硕士研究生  070201-理论物理