Screened-exchange electronic structures and thermodynamic properties of the cubic perovskite BiAlO3

Abstract The screened exchange local density approximation (sX-LDA) hybrid functional within the pseudopotential plane wave method is performed to improve the electronic structures of cubic BiAlO 3 and its thermodynamic properties are investigated using the density functional perturbation theory (DFPT). The equilibrium lattice constant of cubic BiAlO 3 is 3.67 A which is applied to calculate its electronic structures. The calculated sX-LDA electronic structures are compared to standard generalized gradient approximation (GGA) approach. It is found that BiAlO 3 is an indirect band gap material at M(1/2,1/2,0)-X(0,0,1/2) point with the gap value of 1.84, and 3.43 eV for GGA, and sX-LDA calculations, respectively. The linear response method is employed in order to calculate the phonon dispersion relations and phonon density of states. The predicted thermodynamic quantities, specific heat and Debye temperature, of cubic perovskite BiAlO 3 are also reported.