Open AccessFirst principles study of the elastic, electronic and optical properties of MgS under pressure
Author(s) -
Zhongjun Chen
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.177104
Subject(s) - materials science , density functional theory , valence (chemistry) , density of states , condensed matter physics , conduction band , blueshift , plane wave , band gap , red shift , electronic band structure , crystal (programming language) , optics , molecular physics , physics , optoelectronics , quantum mechanics , photoluminescence , galaxy , computer science , programming language , electron
The structural, elastic, electronic and optical properties of MgS B2 crystal under high pressure are studied by accurate first-principles plane wave pseudo-potential method which is based on the density functional theory. Our results show that the conduction band of the structure has a shift tendency toward higher energy, and the valence band has a shift tendency toward lower energy under high pressure. We analyze the optical properties associated with the partial density of states and the shift of energy level under high pressure. At the same time, the absorption spectrum of the MgS B2 crystal has an evident blue shift.