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Electronic structure of ScN and YN: density-functional theory LDA and GW approximation calculations
引用本文:吕铁羽,黄美纯.Electronic structure of ScN and YN: density-functional theory LDA and GW approximation calculations[J].中国物理 B,2007,16(1):62-66.
作者姓名:吕铁羽  黄美纯
作者单位:Department of Physics, Xiamen University, Xiamen 361005, China
基金项目:Project supported by the National Natural Science Foundation of China (Grant Nos 10274946 and 60336010).
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.

关 键 词:电子结构  氮化钪  氮化钇  密度-功能理论  近似计算
收稿时间:2006-03-14
修稿时间:6/6/2006 12:00:00 AM

Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations
L&#; Tie-Yu, and Huang Mei-Chun.Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations[J].Chinese Physics B,2007,16(1):62-66.
Authors:L&#; Tie-Yu  and Huang Mei-Chun
Institution:Department of Physics, Xiamen University, Xiamen 361005, China
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.
Keywords:ScN  YN  GW approximation  LDA
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