Structural, electronic and optical properties of fluorite-type compounds

被引：36

作者：

Khenata, R ^{[1
]}

Daoudi, B ^{[1
]}

Sahnoun, M ^{[1
]}

Baltache, H ^{[1
]}

Rérat, M ^{[1
]}

Reshak, AH ^{[1
]}

Bouhafs, B ^{[1
]}

Abid, H ^{[1
]}

Driz, M ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Phys, Roorkee 247667, Uttaranchal, India

来源：

EUROPEAN PHYSICAL JOURNAL B | 2005年 / 47卷 / 01期

关键词：

D O I：

10.1140/epjb/e2005-00301-6

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A theoretical study of structural, elastic, electronic and optical properties of CaF2, SrF2 and BaF2 is presented, using the full-potential linearized augmented plane-wave (FPLAPW) method as implemented in the Wien97 code. In this approach the generalized gradient approximation (GGA) was used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative and elastic constants. Band structure, density of states, pressure coefficients of energy gaps and refractive indices are also given. The results are compared with previous calculations and experimental data.

引用

页码：63 / 70

页数：8

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