First principal studya of structural, electronic and thermodynamic properties of KTaO3-perovskite.

First principal studya of structural, electronic and thermodynamic properties of KTaO3-perovskite.

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-correla...

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Bibliographic Details
Main Authors: Hiadsi S., Sahli B., Ghalouci L., Ascri R., Akriche A., Bouafia H., Abidri B., Amrani B.
Format: Article
Language:English
Published: EDP Sciences 2013-03-01
Series:EPJ Web of Conferences
Subjects:
DFT
ab initio calculations
elastic properties
Debye model
thermodynamic properties
Online Access:http://dx.doi.org/10.1051/epjconf/20134403004

Internet

http://dx.doi.org/10.1051/epjconf/20134403004

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