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2015 | 128 | 1 | 34-42
Article title

Ab Initio Study of the Mechanical, Thermal and Optoelectronic Properties of the Cubic CsBaF₃

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EN
Abstracts
EN
We have investigated the structural, elastic, electronic, optical and thermal properties of CsBaF₃ perovskite using the full-potential linearized augmented plane wave method within the generalized gradient approximation and the local density approximation. Moreover, the modified Becke-Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared with the available theoretical data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are obtained for the first time. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density. The contribution of the different bands was analyzed from the total and partial density of states curves. The different interband transitions have been determined from the imaginary part of the dielectric function. The thermal effect on the volume, bulk modulus, heat capacities C_V and the Debye temperature was predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account.
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EN
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Year
Volume
128
Issue
1
Pages
34-42
Physical description
Dates
published
2015-7
received
2013-05-24
(unknown)
2014-06-16
Contributors
author
  • Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie
author
  • Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie
author
  • Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie
author
  • Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Université de Mascara, 29000 Mascara, Algerie
author
  • Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
author
  • Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Physics Department, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria
author
  • Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
author
  • Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie
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Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv128n107kz
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