A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): Trends and relativistic effects

被引：18

作者：

Biering, S. ^{[1
]}

Schwerdtfeger, P. ^{[1
,2
]}

机构：

[1] Massey Univ Auckland, Ctr Theoret Chem & Phys, New Zealand Inst Adv Study, Auckland 0745, New Zealand

[2] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 137卷 / 03期

关键词：

II-VI SEMICONDUCTORS; AB-INITIO; STRUCTURAL-PROPERTIES; CRYSTAL-STRUCTURE; RAY-DIFFRACTION; CINNABAR PHASE; CORRELATION-ENERGY; GROUP-IV; TRANSITIONS; STABILITY;

D O I：

10.1063/1.4730300

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The pressure dependence of bulk properties for the group 12 chalcogenides MX (M = Zn, Cd, Hg; X = S, Se, Te) from density functional theory are presented. Energy-volume and corresponding enthalpy-pressure relationships are determined to obtain the transition paths and properties of various high-pressure phases. The influence of relativistic effects is discussed with the aim to explain the unique behavior of the mercury chalcogenides as compared to the lighter zinc and cadmium homologs at high pressures. The neglect of relativistic effects leads to a more CdX like behavior of the mercury chalcogenides, and the pronounced change in coordination of the cinnabar phase at high pressures is due to relativistic effects. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4730300]

引用

页数：17

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