Elastic and electronic properties calculations of the filled skutterudite CeOs4P12

3rd Euro-Mediterranean Conference on Materials and Renewable Energies

材料科学;能源学

Merabet, M.^1,2 ; Djoudi, L.^1,2 ; Benalia, S.^1,2 ; Dahmane, F.^1,2 ; Boucharef, M.^1 ; Rached, D.^1 ; Rached, H.^1

Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès

22000, Algeria^1

University of Tissemsilt, Institute of Science and Technology, 38000, Algeria^2

关键词: Elastic and electronic properties;    Elastic properties;    Filled-skutterudite;    Full potential linear muffin-tin orbital methods;    Indirect band gap;    Pressure dependence;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/758/1/012010/pdf
DOI  :  10.1088/1742-6596/758/1/012010

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The full-potential linear muffin-tin orbital method (FP-LMTO) within the local density approximation (LDA) using the Perdew-Wang parameterization is used to calculate the structural, electronic and elastic properties of the filled skutterudite CeOs4P12. The results of the electronic properties show that this compound is an indirect band gap material (T -N). 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 also investigated.