First-principle calculations of elastic and electronic properties of the filled skutterudite CeFe4P12

被引：21
作者：
Benalia, S. [1 ]
Ameri, M. [1 ]
Rached, D. [1 ,2 ]
Khenata, R.
Rabah, M. [1 ]
Bouhemadou, A. [3 ]
机构：
[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Fac Sci, Sidi Bel Abbes 22000, Algeria
[2] Ctr Univ Mascara, LPQ3M, Mascara 29000, Algeria
[3] Univ Ferhat Abbes, Fac Sci, Dept Phys, Setif 19000, Algeria
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 43卷 / 04期
关键词：
Skutterudite; FP-LMTO; Electronic properties; Elastic constants;
D O I：
10.1016/j.commatsci.2008.02.018
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A theoretical study of elastic and electronic properties of the filled skutterudite CeFe4P12 is presented, using the full-potential linear muffin-tin orbital (FP-LMTO) method. In this approach the local spin density approximation (LSDA) was used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative and elastic constants. Our calculations performed for band structure and density of state show that this compound is an indirect band gap material (Gamma-N). The results are compared with previous calculations and experimental data. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：1022 / 1026
页数：5
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