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

• Authors: M. Harmel , H. Khachai , A. Haddou , R. Khenata , G. Murtaza , B. Abbar , S. Bin Omran , M. Khalfa
• Languages of publication: 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.

Keywords

EN

62.20.de; 65.40.Ba; 65.40.De

Discipline

• 62.20.de: Elastic moduli
• 65.40.De: Thermal expansion; thermomechanical effects
• 65.40.Ba: Heat capacity(for specific heat of magnetic materials, see 75.40.-s)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 128
• Issue: 1
• Pages: 34-42

Dates

published

2015-7

received

2013-05-24

(unknown)

2014-06-16

Contributors

author

M. Harmel

• Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie

author

H. Khachai

• Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie

author

A. Haddou

• Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie

author

R. Khenata

• Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Université de Mascara, 29000 Mascara, Algerie

author

G. Murtaza

• Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan

author

B. Abbar

• Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Physics Department, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria

author

S. Bin Omran

• Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

author

M. Khalfa

• Laboratoire d'Etude des Matériaux et Instrumentations Optiques, Université Djillali Liabes Sidi Bel-Abbès, Algerie

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Identifiers

DOI

10.12693/APhysPolA.128.34