Cohesive properties and behaviour under pressure of CaS, CaSe, and CaTe: results of ab initio calculations

被引：57

作者：

Cortona, P

Masri, P

机构：

[1] Ecole Cent Paris, Lab Struct Electron & Modelisat Milieux Condenses, SEM, F-92295 Chatenay Malabry, France

[2] Univ Montpellier 2, Etud Semicond Grp, UMR 5650, F-34095 Montpellier 05, France

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1998年 / 10卷 / 40期

关键词：

D O I：

10.1088/0953-8984/10/40/003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have performed ab initio calculations of CaS, CaSe and CaTe in the Fl (NaCl) and B2 (CsCl) phase. For each compound, we report results for the standard cohesive properties (equilibrium lattice parameters, hulk moduli, cohesive energies), for the equation of state and for the phase transition (transition pressure, compression ratio at the phase transition, percentage change of volume in the phase transition). A detailed comparison with recent experimental results is also performed.

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页码：8947 / 8955

页数：9

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