Structural, elastic, electronic, and optical properties of defect-chalcopyrite structure CdGa2X4 (X = S, Se) compounds

被引：38

作者：

Ma, S. -H. ^{[1
]}

Jiao, Z. -Y. ^{[1
]}

Zhang, X. -Z. ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

来源：

JOURNAL OF MATERIALS SCIENCE | 2012年 / 47卷 / 08期

基金：

中国国家自然科学基金;

关键词：

GENERALIZED GRADIENT APPROXIMATION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; SINGLE-CRYSTALS; SEMICONDUCTORS; PRESSURE; CDAL2SE4; METALS;

D O I：

10.1007/s10853-011-6240-y

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations were performed to investigate the elastic, electronic, and optical properties of defect-chalcopyrite (DC) structure CdGa2 X (4) (X = S, Se) compounds. The present calculations shown that the DC structure CdGa2 X (4) (X = S, Se) compounds are mechanically stable and have similar electronic structures. Optical properties including the dielectric function, optical reflectivity, refractive index and electron energy loss, are discussed for radiation up to 22 eV, and present calculations reveal a weak anisotropy in CdGa2S4 and CdGa2Se4 compounds.

引用

页码：3849 / 3854

页数：6

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