Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation

The electronic structures of four well-known modifications of crystalline SrZrO 3 with different symmetries, namely, the cubic ( Pm3m ), tetragonal ( I 4/ mcm ), and two orthorhombic ( Cmcm, Pbnm ) modifications, are calculated in the framework of the density-functional theory in the basis set of the linear combination of atomic orbitals (LCAO). A comparative analysis of the electronic properties of the crystals under consideration is performed on the basis of the calculated band structures and densities of states (the total densities of states and the densities of states projected onto the atomic states). The calculated relative stabilities of the different modifications are in good agreement with the experimental data on the phase transitions in the SrZrO 3 crystal: the low-temperature modifications with lower symmetry are more stable. The ionicities of chemical bonding in different modifications of crystalline SrZrO 3 are compared by analyzing the Mulliken populations and constructing the localized Wannier functions for the occupied energy bands.