中国物理B ›› 2008, Vol. 17 ›› Issue (8): 3040-3053.doi: 10.1088/1674-1056/17/8/046

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Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

管鹏飞1, 王崇愚2, 于 涛3   

  1. (1)Central Iron and Steel Research Institute, Beijing 100081, China; (2)China Centre of Advanced Science and Technology (World Laboratory), Beijing 100190, China; (3)Department of Physics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2008-05-12 修回日期:2008-05-26 出版日期:2008-08-20 发布日期:2008-08-20
  • 基金资助:
    Project supported by the State Key Development Program for Basic Research of China (Grant No 2006CB605102).

Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

Guan Peng-Fei(管鹏飞)a)†, Wang Chong-Yu(王崇愚)b), and Yu Tao(于涛)c)   

  1. a Central Iron and Steel Research Institute, Beijing 100081, China; b China Centre of Advanced Science and Technology (World Laboratory), Beijing 100190, China; c Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2008-05-12 Revised:2008-05-26 Online:2008-08-20 Published:2008-08-20
  • Supported by:
    Project supported by the State Key Development Program for Basic Research of China (Grant No 2006CB605102).

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摘要： Local density functional is investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as $h_{\rm o}$, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0\,eV continuously when $c/a$ value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[$h$]-derived phase).

关键词: full-potential linearized augmented plane wave (FLAPW), band gap, phase transition

Abstract: Local density functional is investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as $h_{\rm o}$, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when $c/a$ value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[$h$]-derived phase).

Key words: full-potential linearized augmented plane wave (FLAPW), band gap, phase transition

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
61.66.Fn (Inorganic compounds) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)