Quantum-chemical simulation of N-doped Co3O4

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dc.contributor.authorKaptagay, G.
dc.contributor.authorMastrikov, Yu.
dc.contributor.authorKotomin, E.
dc.contributor.authorSandibaeva, N.
dc.contributor.authorKopenbaeva, A.
dc.contributor.authorBaitasheva, G.
dc.date.accessioned2018-09-07T04:13:54Z
dc.date.available2018-09-07T04:13:54Z
dc.date.issued2018-08-08
dc.description.abstractCalculations 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.en_US
dc.identifier.citationKaptagay, 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.en_US
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/3510
dc.language.isoenen_US
dc.publisherThe 6th International Conference on Nanomaterials and Advanced Energy Storage Systems. Institute of Batteries LLP, Nazarbayev University, and PI “National Laboratory Astana”.en_US
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/us/*
dc.titleQuantum-chemical simulation of N-doped Co3O4en_US
dc.typeAbstracten_US
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