First principal studya of structural, electronic and thermodynamic properties of KTaO3-perovskite.
1 Laboratoire de Microscope Electronique et Sciences des Matériaux, département de physique, USTO. BP1505 El m’naouar, Oran 31000, Algérie
2 Laboratoire des Matériaux Magnétiques, Université Djillali Liabès, Sidi Bel-Abbes 22000, Algérie
3 Département de Physique; Université d’Oran es-senia, Algérie
4 Engineering Physics Laboratory, University Research of Tiaret 14000, Algeria
a e-mail: email@example.com
The results of first-principles theoretical study of structural, elastic, electronic and thermodynamic properties of KTaO3 compound, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the Wien2k code. The exchange-correlation energy, is treated in generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE96) and PBEsol, Perdew 2008 parameterization. Also we have used the Engel-Vosko GGA optimizes the corresponding potential for band structure calculations. The calculated equilibrium parameter is in good agreement with other works. The elastic constants were calculated by using the Mehl method. The electronic band structure of this compound has been calculated using the Angel-Vosko (EV) generalized gradient approximation (GGA) for the exchange correlation potential. We deduced that KTaO3-perovskite exhibit an indirect from R to Γ point. To complete the fundamental characterization of KTaO3 material we have analyzed the thermodynamic properties using the quasi-harmonic Debye model.
Key words: DFT / ab initio calculations / elastic properties / Debye model / thermodynamic properties
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