| Issue |
EPJ Web of Conferences
Volume 44, 2013
ICNP’1 – 1st International Conference On Numerical Physics
|
|
|---|---|---|
| Article Number | 03004 | |
| Number of page(s) | 5 | |
| Section | Materials Science | |
| DOI | https://doi.org/10.1051/epjconf/20134403004 | |
| Published online | 25 March 2013 | |
https://doi.org/10.1051/epjconf/20134403004
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: hamza.tssm@gmaill.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
© Owned by the authors, published by EDP Sciences, 2013
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 2.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.