Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure

Density functional theory (DFT)-based investigations have been put forward on the elastic, mechanical, and thermo-dynamical properties of BaPaO3. The pressure dependence of electronic band structure and other physical properties has been carefully analyzed. The increase in Bulk modulus and decrease in lattice constant is seen on going from 0 to 30 GPa. The predicted lattice constants describe this material as anisotropic and ductile in nature at ambient conditions. Post-DFT calculations using quasi-harmonic Debye model are employed to envisage the pressure-dependent thermodynamic properties like Debye temperature, specific heat capacity, Gruneisen parameter, thermal expansion, etc. Also, the computed Debye temperature and melting temperature of BaPaO3 at 0 K are 523 K and 1764.75 K, respectively.