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.
Received: 14 March 2006
Revised: 06 June 2006
Accepted manuscript online:
(Fatigue, corrosion fatigue, embrittlement, cracking, fracture, and failure)
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 10274946 and 60336010).
Cite this article:
LüTie-Yu(吕铁羽) and Huang Mei-Chun(黄美纯) Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations 2007 Chinese Physics 16 62
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