文献类型：期刊文献

英文题名：Elastic, electronic, optical, and spectroscopic properties of β-AgMO2 (M = Al and Ga): First-principles calculations

作者：Guo, Lei[1]; Zhu, Shanhong[2]; Zhang, Shengtao[1]; Feng, Wenjiang[3]

第一作者：Guo, Lei

通讯作者：Zhang, S.

机构：[1] School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China; [2] School of Computer and Information Engineering, Xinxiang University, Xinxiang 453003, China; [3] College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, China

第一机构：School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China

通讯机构：[1]School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China

年份：2014

卷号：92

起止页码：92-101

外文期刊名：Computational Materials Science

收录：EI(收录号：20142517852125);Scopus(收录号：2-s2.0-84902491908)

基金：This research was sponsored by the National Natural Science Foundation of China ( 21376282 ). We would like to thank the anonymous referees for valuable criticisms and useful suggestions that helped us to improve the quality of our present and future work.

语种：英文

外文关键词：Refractive index - Calculations - Electronic properties - Single crystals

摘要：The elastic, electronic, optical, and spectroscopic properties of β-AgMO2 (M = Al and Ga) are calculated using a pseudo-potential plane wave method. The use of the non-local hybrid functional B3LYP leads to considerably improved electronic properties compared to standard GGA/LDA approaches. Single-crystal elastic stiffness values were calculated and the polycrystalline elastic moduli were estimated utilizing Voigt-Reuss-Hill approximation. The linear optical functions such as dielectric function, conductivity function, and refractive index were obtained and analyzed on the basis of electronic band structures. On the other hand, the core-level spectroscopy was also simulated. The theoretically obtained results could be suggestions for future experiments. ? 2014 Elsevier B.V. All rights reserved.