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Browsing Abstracts by Author "fff38dca-eaf5-4ddc-b9ea-1766d3f5f17d"

Browsing Abstracts by Author "fff38dca-eaf5-4ddc-b9ea-1766d3f5f17d"

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