Poster First-principle calculations of structural, elastic, vibrational and thermodynamic properties of BaHfO3 under hydrostatic pressure

Abstract

The influence of pressure on the structural, elastic, vibrational and thermal properties of cubic Perovskite BaHfO3 isstudied by employing the density –functional theory within the local density approximation (LDA) in conjunction withthe quasiharmonic approximation. The results are compared with previous calculations and experimental data. Through thequasi-harmonic Debye model, in which the phononic effects are considered, the temperature effect on the lattice constant, bulkmodulus, thermal expension coefficient, heat capacity and Debye temperature is calculated.