First-principles study on the elastic and electronic properties of 2H-CuGaO2

Wen Ting Liu, Zheng Tang Liu

科研成果: 书/报告/会议事项章节会议稿件同行评审

2 引用 (Scopus)

摘要

The structure, elastic and electronic properties of 2H-CuGaO2 are calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory. The calculated equilibrium lattice parameters is in good agreement with experimental and reported values. The elastic coefficients, bulk, shear and Young's modulus, Poisson's ratio and elastic anisotropy ratio of 2H-CuGaO2 were calculated. The electronic properties of 2H-CuGaO2 have been calculated and the results show that 2H-CuGaO2 has an indirect band gap.

源语言英语
主期刊名Advanced Research in Material Science and Mechanical Engineering
3-7
页数5
DOI
出版状态已出版 - 2014
活动2013 2nd International Conference on Mechanics and Control Engineering, ICMCE 2013 - Beijing, 中国
期限: 1 9月 20132 9月 2013

出版系列

姓名Applied Mechanics and Materials
446-447
ISSN(印刷版)1660-9336
ISSN(电子版)1662-7482

会议

会议2013 2nd International Conference on Mechanics and Control Engineering, ICMCE 2013
国家/地区中国
Beijing
时期1/09/132/09/13

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