Calculation of electronic structure of SrZrO3 crystal by density functional technique in LCAO approach

One calculated four certain modifications of SrZrO3 crystal of various symmetry: a cubic one, a tetragonal one and two orthorhombic ones, by the density functional technique in the basis of linear combination of atomic orbitals. One carried out comparison analysis of electron properties of the investigated crystals based on the calculated band structures and distribution densities of electron states (the complete ones and atomic state designed ones). The calculation base relative stability of different modifications correlates adequately with the experimental data on phase transitions in SrZrO3 crystal: less symmetric low-temperature modifications are more stable ones