Tokiy N. Modeling of influence of defects of crystal structure on an electronic subsystem of a crystal

The dissertation is devoted to questions of revealing of mechanisms of formation of structures and physical properties of crystals of different types with ionic, covalent and metal connection. The technique of modeling of influence of defects of low dimension (impurity, vacancies, local bends, dislocations, external surfaces) on atomic and electronic structures of such crystals determining them constructional and functional properties is developed. The modeling includes account of influence of these defects on an electronic energy spectrum, electronic image, electronic, paramagnetic, transport and mechanical properties of crystals, within the framework of the tight-binding theory, theory of dislocations, theory of diffraction of electrons. With the help of computer modeling within the framework of one quantum-mechanical model the designed electronic structure also is stipulated influence all impurity d- of elements in zirconia on transport properties of anion vacancy. On the basis of the developed technique the real atomic structure impurity of centers lithium and phosphorus in covalent diamond with the help of comparison of results of computer modeling of electronic structure with experimental data on semiconductor and paramagnetic to properties is established. The parameters of real structure of atomic-pure and covered with hydrogen relaxation (1х1) and reconstructed (2х1) of the diamond surface (111) supervising paramagnetic properties diamond micro- and nanopowders and also photoelectric properties diamond films are established. The dynamic quantum-mechanical theory of the electronic-microscopic image of a local non-uniform bend of a crystal lattice taking into account change of conditions of passage of an electronic beam is advanced at change the foil inclination angle of a allowing to measure components of bending-torsion tensor. The parameters local dipole of a bend supervising physical-mechanical properties of metals and alloys are determined. Using the received parameters, the structure of such bend is established possible dislocation, the fields of deformations are designed and the stress fields caused by this bend in a plate and unlimited crystal are appreciated. The physical bases of purposeful formation of structure and structure of crystals with low dimension by imperfections are created which have new useful properties.