First-principles calculations of optical properties of Mg2Pb

被引：23

作者：

Duan YongHua ^{[1
,2
]}

Sun Yong ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Sch Mat Sci & Technol, Kunming 650093, Peoples R China

[2] Kunming Univ Sci & Technol, Key Lab Adv Mat Yunnan Prov, Kunming 650093, Peoples R China

来源：

SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY | 2014年 / 57卷 / 02期

基金：

中国国家自然科学基金;

关键词：

first-principles; Mg2Pb; electronic structure; optical properties; ELECTRONIC-STRUCTURE; MG2SI MG2GE; SEMICONDUCTORS; SILICIDE;

D O I：

10.1007/s11433-013-5215-1

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on the density functional theory (DFT), the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation (LDA) and plane wave pseudo-potential method. The calculation results show that the indirect band gap width of Mg2Pb is 0.02796 eV. The optical properties of Mg2Pb have isotropic characteristics, the static dielectric function of Mg2Pb is E > (1) (0) = 10.33 and the refractive index is n (0) = 3.5075. The maximum absorption coefficient is 4.8060x10(5) cm(-1). The absorption in the photon energy range of 25-40 eV approaches to zero, shows the optical colorless and transparent behaviors.

引用

页码：233 / 238

页数：6

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