Calculation has been performed within the local density approximation to the density functional formalism. The electron-ion interaction has been modeled by ab initio norm-conserving pseudopotentials Hartwigsen, Goedecker, Hutter. The ground state electronic and atomic structures and its energy are obtained by “dynamical simulated annealing” (the Car-Parinello method).
For the calculation a superlattice geometry was chosen. The atomic basis of the primitive tetragonal unit cell of the superlattice consisted of 13 atom, 7 of which were Zn atoms and 6 – were O atoms, which formed a isolate configuration.
Another atomic basis consisted of 11 atoms, 5 of which were Zn atoms and 6 were O atoms, which formed a defect configuration with 3 layers along the z-axis and the infinite plane along the x-axis and the y-axis. Were received total energy and cards of the valent electron density for 2 configurations.

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