Journal
JOURNAL OF ELECTRONIC MATERIALS
Volume 47, Issue 1, Pages 436-442Publisher
SPRINGER
DOI: 10.1007/s11664-017-5785-1
Keywords
DFT; Debye temperature; perovskites; band structure; thermal expansion
Ask authors/readers for more resources
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 Gruneisen 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available