中国物理B ›› 2007, Vol. 16 ›› Issue (1): 62-66.doi: 10.1088/1009-1963/16/1/011

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations

吕铁羽, 黄美纯   

  1. Department of Physics, Xiamen University, Xiamen 361005, China
  • 收稿日期:2006-03-14 修回日期:2006-06-06 出版日期:2007-02-01 发布日期:2007-02-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10274946 and 60336010).

Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations

LüTie-Yu(吕铁羽)† and Huang Mei-Chun(黄美纯)   

  1. Department of Physics, Xiamen University, Xiamen 361005, China
  • Received:2006-03-14 Revised:2006-06-06 Online:2007-02-01 Published:2007-02-01
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10274946 and 60336010).

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摘要： The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To learn more about the nature of these materials, the local-density approximation(LDA) and GW approximation i.e. combination of the Green function G and the screened Coulomb interaction W, have been performed. This paper investigates the bulk electronic and physical properties of early transition metal mononitrides, ScN and YN in the rocksalt structure. In this paper, the semicore electrons are regarded as valance electrons. ScN appears to be a semimetal, and YN is semiconductor with band gap of 0.142eV within the LDA, but are in fact semiconductors with indirect band gaps of 1.244 and 0.544\,eV respectively, as revealed by calculations performed using GW approximation.

Abstract: The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To learn more about the nature of these materials, the local-density approximation(LDA) and GW approximation i.e. combination of the Green function G and the screened Coulomb interaction W, have been performed. This paper investigates the bulk electronic and physical properties of early transition metal mononitrides, ScN and YN in the rocksalt structure. In this paper, the semicore electrons are regarded as valance electrons. ScN appears to be a semimetal, and YN is semiconductor with band gap of 0.142eV within the LDA, but are in fact semiconductors with indirect band gaps of 1.244 and 0.544\,eV respectively, as revealed by calculations performed using GW approximation.

Key words: ScN , YN, GW approximation, LDA

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
62.20.Qp (Friction, tribology, and hardness) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.40.Np (Fatigue, corrosion fatigue, embrittlement, cracking, fracture, and failure)