Yeremejchenkova Y. Theory of energy structure of insulators under superhigh pressures

The dissertation is devoted to development of the theory and to the calculation of band structure and properties of a crystal, which are applicable at high compressions. Microscopic approach is worked out to calculate bound states and total energy of an insulator on the base of Hartree-Fock approximation in the basis of atomic orbitals which are accurately orthogonalized on a different sites of a crystal. Cluster expansion in the groups of atoms is developed for calculation of filled bands. The orthogonalized plane waves method is modified by using Bloch functions and the energies of filled band electrons to calculate the conduction bands. Band structure of crystalline neon is calculated without using of fitting parameters in a wide range of pressure. The characteristics of pressure induced insulator-metal transition are evaluated.