Kaptagay, G.Mastrikov, Yu.Kotomin, E.Sandibaeva, N.Kopenbaeva, A.Baitasheva, G.2018-09-072018-09-072018-08-08Kaptagay, G. et al. (2018) Quantum-chemical simulation of N-doped Co3O4. The 6th International Conference on Nanomaterials and Advanced Energy Storage Systems. Institute of Batteries LLP, Nazarbayev University, and PI “National Laboratory Astana”. p77.http://nur.nu.edu.kz/handle/123456789/3510Calculations 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.enAttribution-NonCommercial-ShareAlike 3.0 United StatesAbstract