High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations
Abstract
First principles calculations on the thermodynamic properties of PbTaO3 and SnAlO3 in a temperature range from 0 K to 800 K and pressure range from 0 GPa to 30 GPa have been carried out within the framework of density functional theory (DFT). The band structures of these oxides at different pressures display an increase in metallic character with a concomitant decrease in lattice constants, while the bulk modulus increases with increasing pressure. The thermal concert of these materials has been analyzed in terms of the temperature and pressure variation in Debye temperature, thermal expansion, entropy, and the Grüneisen parameter. Debye temperatures have been calculated from the elastic parameters as well as the quasi-harmonic Debye model, which are 339.07 GPa for PbTaO3 and 714.36 GPa for SnAlO3.
- Publication:
-
Journal of Electronic Materials
- Pub Date:
- January 2018
- DOI:
- 10.1007/s11664-017-5785-1
- Bibcode:
- 2018JEMat..47..436K
- Keywords:
-
- DFT;
- Debye temperature;
- perovskites;
- band structure;
- thermal expansion