Abstract:
Calculations were performed using the DFT method as implemented in the computer code
VASP 5.4[1]. Core electrons were substituted with the US potentials with the PAW method [2]. Exchange-correlation described by the PBE functional [3]. The Hubbard correction U-J=3eV [4] was applied to d-electrons of Cotet as well as Cooct atoms [5]. For defects modeling cubic 56-atom supercell model has been used. For Brillouine zone [6] was sampled with the 2x2x2 Monkhorst- Pack scheme.