中国物理B ›› 2014, Vol. 23 ›› Issue (1): 16801-016801.doi: 10.1088/1674-1056/23/1/016801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

张召富, 周铁戈, 赵海洋, 卫湘蕾   

  1. College of Information Technical Science, Nankai University, Tianjin 300071, China
  • 收稿日期:2013-04-13 修回日期:2013-06-17 出版日期:2013-11-12 发布日期:2013-11-12
  • 基金资助:
    Project supported by Tianjin Natural Science Fund, China (Grant No. 13JCQNJC00500), the Fundamental Research Funds for the Central Universities, China (Grant No. 65012031), and Tianjin Key Technology R&D Program, China (Grant No. 11ZCKFGX01300).

First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

Zhang Zhao-Fu (张召富), Zhou Tie-Ge (周铁戈), Zhao Hai-Yang (赵海洋), Wei Xiang-Lei (卫湘蕾)   

  1. College of Information Technical Science, Nankai University, Tianjin 300071, China
  • Received:2013-04-13 Revised:2013-06-17 Online:2013-11-12 Published:2013-11-12
  • Contact: Zhou Tie-Ge E-mail:zhoutg@nankai.edu.cn
  • Supported by:
    Project supported by Tianjin Natural Science Fund, China (Grant No. 13JCQNJC00500), the Fundamental Research Funds for the Central Universities, China (Grant No. 65012031), and Tianjin Key Technology R&D Program, China (Grant No. 11ZCKFGX01300).

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摘要： The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C3v and D3h. The symmetry will deviate from exact C3v and D3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μB for Lu, Ta and Ir; 1μB for Hf, W, Pt and Hg; 2μB for Re and Au; and 3μB for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries.

关键词: hexagonal-AlN sheet, first-principles calculations, 5d atoms, symmetry and symmetry-breaking

Abstract: The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C3v and D3h. The symmetry will deviate from exact C3v and D3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μB for Lu, Ta and Ir; 1μB for Hf, W, Pt and Hg; 2μB for Re and Au; and 3μB for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries.

Key words: hexagonal-AlN sheet, first-principles calculations, 5d atoms, symmetry and symmetry-breaking

中图分类号:  (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)

  • 68.65.-k
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.-b (Electron density of states and band structure of crystalline solids) 73.20.Hb (Impurity and defect levels; energy states of adsorbed species)