First-principles calculations of electronic structure and optical properties of strained Mg2Si

A detailed theoretical study on structural, electronic and optical properties of Mg2Si under the isotropic lattice deformation was performed based on the first-principles pseudopotential method. The results show that the isotropic lattice deformation results in a linear decrease in the energy gap fo...

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Bibliographic Details
Published in:Chinese science bulletin 2010-07, Vol.55 (21), p.2236-2242
Main Authors: Chen, Qian, Xie, Quan, Zhao, FengJuan, Cui, DongMeng, Li, XuZhen
Format: Article
Language:English
Subjects:
Chemistry/Food Science
Deformation
Dielectric constant
Earth Sciences
Engineering
Humanities and Social Sciences
Intermetallics
Lattices
Life Sciences
Magnesium
Magnesium compounds
Mg2Si
multidisciplinary
Physics
Science
Science (multidisciplinary)
Semiconductors
Silicides
光学性质
各向同性
晶格变形
电子结构
第一原理赝势法
静态介电常数
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Summary:A detailed theoretical study on structural, electronic and optical properties of Mg2Si under the isotropic lattice deformation was performed based on the first-principles pseudopotential method. The results show that the isotropic lattice deformation results in a linear decrease in the energy gap for the direct Г15-Г1 and indirect Г15-L1 transitions from 93% to 113%, while the indirect band gap Г15-X1 increases from 93% to 104% and then reduces over 104%. When the crystal lattice is 93% compressed and 113% stretched, the magnesium silicide is a zero-gap semiconductor. Furthermore, the isotropic lattice deformation makes the dielectric function shift and the static dielectric constant change.
ISSN:1001-6538
1861-9541
DOI:10.1007/s11434-010-3280-7