First-principle calculations of elastic and electronic properties of the filled skutterudite CeFe4P12 |
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| Authors: | S. Benalia M. Ameri D. Rached R. Khenata M. Rabah A. Bouhemadou |
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| Affiliation: | aFaculté des Sciences, Département de Physique, Université Djillali Liabès, Sidi-Bel-Abbés 22000, Algeria;bLaboratoire de Physique Quantique et de Modélisation Mathématique de le Matière (LPQ3M), Centre Universitaire de Mascara, Mascara 29000, Algeria;cDépartement de Physique, Faculté des Sciences, Université Ferhat Abbés, 19000 Sétif, Algeria |
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| Abstract: | 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 (Γ–N). The results are compared with previous calculations and experimental data. |
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| Keywords: | Skutterudite FP-LMTO Electronic properties Elastic constants |
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