| Electronic structure of ScN and YN： density-functional theory LDA and GW approximation calculations |
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| 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, 2007, 16(1): 62-66. DOI: 10.1088/1009-1963/16/1/011 |
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| 作者姓名： | 吕铁羽 黄美纯 |
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| 作者单位： | Department of Physics, Xiamen University, Xiamen 361005, China |
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| 基金项目： | 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 temperaturestability, and conductivity make the early transition metal nitridesimportant materials for various technological applications. To learnmore about the nature of these materials, the local-densityapproximation(LDA) and GW approximation i.e. combination of theGreen function G and the screened Coulomb interaction W, have beenperformed. This paper investigates the bulk electronic and physicalproperties of early transition metal mononitrides, ScN and YN in therocksalt structure. In this paper, the semicore electrons areregarded as valance electrons. ScN appears to be a semimetal, and YNis semiconductor with band gap of 0.142eV within the LDA, but arein fact semiconductors with indirect band gaps of 1.244 and0.544,eV respectively, as revealed by calculations performed usingGW approximation.
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| 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： | 2006-06-06 |
Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations |
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| L,#; Tie-Yu, and Huang Mei-Chun. Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations[J]. Chinese Physics, 2007, 16(1): 62-66. DOI: 10.1088/1009-1963/16/1/011 |
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| Authors: | L&# Tie-Yu, Huang Mei-Chun |
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| Affiliation: | Department of Physics, Xiamen University, Xiamen 361005, China |
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| Abstract: | The desirable physical properties of hardness, high temperaturestability, and conductivity make the early transition metal nitridesimportant materials for various technological applications. To learnmore about the nature of these materials, the local-densityapproximation(LDA) and GW approximation i.e. combination of theGreen function G and the screened Coulomb interaction W, have beenperformed. This paper investigates the bulk electronic and physicalproperties of early transition metal mononitrides, ScN and YN in therocksalt structure. In this paper, the semicore electrons areregarded as valance electrons. ScN appears to be a semimetal, and YNis semiconductor with band gap of 0.142eV within the LDA, but arein fact semiconductors with indirect band gaps of 1.244 and0.544,eV respectively, as revealed by calculations performed usingGW approximation. |
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| Keywords: | ScN YN GW approximation LDA |
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