Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Author "Akilbekov, A. T."

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    • First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface 

      Abuova, A. U.; Mastrikov, Yuri A.; Kotomin, Eugene A.; Piskunov, Sergei; Inerbaev, T. M.; Akilbekov, A. T. (Springer Nature Switzerland AG, 2020)
      The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ...

    • Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations 

      Usseinov, A. B.; Zhukovskii, Yu. F.; Kotomin, Eugene A.; Akilbekov, A. T.; Zdorovets, M. V.; Baubekova, G. M.; Karipbayev, Zh. T. (Institute of Physics Publishing, 2018)
      Large scale ab-initio calculations are carried out to study the charge state transition levels of nitrogen and phosphorus impurity defects in zinc oxide crystals using the DFT-LCAO approximation as implemented into the ...