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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
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 CV and CP 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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