Quantum-chemical simulation of N-doped Co3O4

Kaptagay, G.; Mastrikov, Yu.; Kotomin, E.; Sandibaeva, N.; Kopenbaeva, A.; Baitasheva, G.

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dc.contributor.author	Kaptagay, G.
dc.contributor.author	Mastrikov, Yu.
dc.contributor.author	Kotomin, E.
dc.contributor.author	Sandibaeva, N.
dc.contributor.author	Kopenbaeva, A.
dc.contributor.author	Baitasheva, G.
dc.date.accessioned	2018-09-07T04:13:54Z
dc.date.available	2018-09-07T04:13:54Z
dc.date.issued	2018-08-08
dc.identifier.citation	Kaptagay, 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.uri	http://nur.nu.edu.kz/handle/123456789/3510
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.publisher	The 6th International Conference on Nanomaterials and Advanced Energy Storage Systems. Institute of Batteries LLP, Nazarbayev University, and PI “National Laboratory Astana”.	en_US
dc.rights	Attribution-NonCommercial-ShareAlike 3.0 United States	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/us/	*
dc.title	Quantum-chemical simulation of N-doped Co3O4	en_US
dc.type	Abstract	en_US
workflow.import.source	science