Quantum-chemical simulation of N-doped Co3O4
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Date
2018-08-08
Authors
Kaptagay, G.
Mastrikov, Yu.
Kotomin, E.
Sandibaeva, N.
Kopenbaeva, A.
Baitasheva, G.
Journal Title
Journal ISSN
Volume Title
Publisher
The 6th International Conference on Nanomaterials and Advanced Energy Storage Systems. Institute of Batteries LLP, Nazarbayev University, and PI “National Laboratory Astana”.
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.
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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.