FP-LMTO calculations of elastic and electronic properties of the filled skutterudite CeRu4P12

被引：22
|
作者：
Benalia, S. [1 ]
Hachemaoui, M. [2 ]
Rached, D. [1 ]
Khenata, R. [2 ]
Bettahar, N. [1 ]
Benyahia, M. [1 ]
机构：
[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Fac Sci, Sidi Bel Abbes 22000, Algeria
[2] Ctr Univ Mascara, Lab Phys Quant & Modelisat Math Mat LPQ3M, Mascara 29000, Algeria
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 3-4期
关键词：
MAGNETIC-PROPERTIES; TEMPERATURE; TRANSITION; LAFE4P12; BEHAVIOR; SUPERCONDUCTIVITY; CEFE4SB12; LAFE4SB12; UFE4P12; ENERGY;
D O I：
10.1016/j.jpcs.2009.01.006
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
First-principles calculations have been used to investigate the structural, electronic and elastic properties of the filled skutterudite CeRu4P12, using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation energy is described in the local spin density approximation (LSDA) using the Perdew-Wang parameterization. The results of the electronic properties show that this compound is an indirect band gap material. A special interest has been made to the determination of the elastic constants since there have been no available experimental and theoretical data. The energy band gaps and their volume and pressure dependence are investigated. Our results of the ground-state electronic properties are found to agree with experimental results. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码：622 / 626
页数：5
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