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Structural, elastic, electronic, optical and thermal properties of cubic perovskite CsCdF3 under pressure effect

Published online by Cambridge University Press:  22 February 2011

B. Ghebouli ,
M. A. Ghebouli  and
M. Fatmi
B. Ghebouli*
Affiliation:
Département de Physique, Faculté des Sciences, Université de Sétif, 19000 Sétif, Algeria
M. A. Ghebouli
Affiliation:
Département de Physique, Centre Universitaire, 34000 Bordj Bou-Arréridj, Algeria
M. Fatmi
Affiliation:
Laboratoire de Physique et Mécanique des Matériaux Métalliques (LP3M), Université de Sétif, 19000 Sétif, Algeria
*
[email protected]
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Abstract

We have investigated the structural, elastic, electronic, optical and thermal properties of an insulator perovskite CsCdF3 using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA) and local density approximation (LDA). The computed lattice parameter and bulk modulus agree reasonably with experimental and previous theoretical works. We find that the cubic Pm-3m crystal symmetry persists throughout the pressure range studied. The anisotropy in CsCdF3 crystal is strong, while, by analyzing the ratio between the bulk and shear moduli, we conclude that CsCdF3 is ductile material. The calculations reveal that CsCdF3 is an indirect-gap insulator under ambient conditions, with the gap increasing under pressure. Also, we present the results of the densities of states and charge densities. The static dielectric constant and static refractive index are proportional to the fundamental indirect band gap Γ-R. The thermal effect on the volume, bulk modulus, heat capacities C V and C P and Debye temperature was predicted using the quasi-harmonic Debye model. To the author's knowledge, most of the studied properties are reported for the first time.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 53 , Issue 3: Focus on Telecom 2009 & JFMMA , March 2011 , 30101
Copyright
© EDP Sciences, 2011

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