First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure

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	First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure
	H. Yang; J. Chang; Z. Li; X. R. Chen
	2009
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	18 期号:10 页码:4443-4448
摘要	The electronic and the optical properties of the cubic zinc-blende (ZB) BeS under high pressure have been investigated by using ab initio plane-wave pseudopotential density functional theory method in the generalised gradient approximation (GGA) for exchange-correlation interaction. The electronic band structure and the pressure dependence of the total and partial densities of state under pressure are successfully described. Our calculations show that the ZB BeS has large and indirect band gaps associated with (Gamma -> X) transitions in ambient conditions. The results obtained are consistent with the experimental data available and other calculations. The optical proper-ties, including dielectric function, energy-loss function, complex refractive index, reflection and absorption spectra, are investigated and analysed at different external pressures. The results suggest that the optical absorption appears mostly in the ultra-violet region and the curve of refractive index shift toward high energies (blue shift) with pressure increasing.
部门归属	[yang huan; chang jing; li zhe; chen xiang-rong] sichuan univ, sch phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china;x.r.chen@tom.com
关键词	Density Functional Theory Electronic Structure Optical Properties High Pressure Bes Beryllium Chalcogenides Bes Ground-state Properties Phase-transition Band-structure Ab-initio Thermodynamic Properties Elastic Properties Bete Approximation Constants
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WOS记录号	WOS:000270300600056
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32484
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Yang,J. Chang,Z. Li,et al. First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure[J]. Chinese Physics B,2009,18(10):4443-4448.
APA	H. Yang,J. Chang,Z. Li,&X. R. Chen.(2009).First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure.Chinese Physics B,18(10),4443-4448.
MLA	H. Yang,et al."First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure".Chinese Physics B 18.10(2009):4443-4448.