Study of electronic and elastic properties of β-HgS under high pressure via first-principles calculations

被引：4

作者：

Yang Xiao-Cui ^{[2
]}

Yang Jie ^{[3
]}

Zhang En-Jie ^{[2
]}

Gao Chun-Xiao ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[2] Baicheng Normal Coll, Dept Phys, Baicheng 137000, Peoples R China

[3] Aviat Univ Air Force, Dept Fdn, Changchun 130022, Peoples R China

来源：

PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 8, NO 5 | 2011年 / 8卷 / 05期

关键词：

HgS; first-principles calculations; high pressure; electronic property; elastic property; PHASE-TRANSITIONS; THERMAL-EXPANSION; 1ST PRINCIPLES; SEMICONDUCTORS; CHALCOGENIDES;

D O I：

10.1002/pssc.201000754

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

An investigation on the electronic and elastic properties of beta-HgS under high pressure was conducted using first-principles calculations based on density functional theory with the CASTEP code in MS modeling. Our results demonstrate that the sequence of the pressure-induced phase transition of HgS is from the zinicblende (beta-HgS, space group F43m) to the cinnabar (alpha-HgS, space group P3,21) to the rocksalt (space group Fm3m) structure. The calculated transition pressures are reported, which are in good agreement with the available experimental results and the previous theoretical data. The pressure effect on the elastic parameters of HgS in the F43m structure is determined theoretically. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1703 / 1707

页数：5

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