Theoretical prediction by DFT on properties of β′-SrTa2O6 crystal

Based on the Density Functional Theory (DFT) electronic band structure, state density, linear optics, elastic, dynamic and thermodynamic properties of β′-SrTa2O6 crystal with P4/mbm (No. 127) space group were investigated with the help of ABINIT and Wien2k code. In the study, it was found that the β...

Full description

Bibliographic Details
Main Authors: Aycibin Murat, Erzen Mehmet, Akkus Harun
Format: Article
Language:English
Published: University of Novi Sad 2023-03-01
Series:Processing and Application of Ceramics
Subjects:
Online Access:https://www.doiserbia.nb.rs/img/doi/1820-6131/2023/1820-61312301001A.pdf
Description
Summary:Based on the Density Functional Theory (DFT) electronic band structure, state density, linear optics, elastic, dynamic and thermodynamic properties of β′-SrTa2O6 crystal with P4/mbm (No. 127) space group were investigated with the help of ABINIT and Wien2k code. In the study, it was found that the β′-SrTa2O6 crystal is classified as a semiconductor with an indirect bandgap. For this crystal, the dielectric function was obtained and optical constants such as energy loss function, extinction coefficient, absorption coefficient and reflectivity were calculated. The components of the elastic stiffness tensor, the phonon dispersion, the state density and the contribution of each atom to the state density were obtained. Finally, thermodynamic properties were determined for the β′-SrTa2O6 crystal. Furthermore, the changes in free energy (F), internal energy (E), entropy (S) and heat capacity (C) depending on the temperature were investigated.
ISSN:1820-6131
2406-1034