ПросмотрMaterials Science по теме "ab initio calculation"

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    • Electronic Structure of Mg-, Si-, and Zn-Doped SnO2 Nanowires: Predictions from First Principles 

      Platonenko, Alexander; Piskunov, Sergei; Yang, Thomas C.K.; Juodkazyte, Jurga; Isakovica, Inta; Popov, Anatoli I.; Junisbekova, Diana; Baimukhanov, Zein; Dauletbekova, Alma (Materials, 2024)
      We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO2 nanowires using first-principles calculations based on the linear combination of atomic orbitals (LCAO) method. This approach, employing atomic-centered Gaussian-type functions as a basis set, was combined with hybrid density functional theory (DFT). Our results show ...
      2024-12-27

    • Electronic Structure of Mg-, Si-, and Zn-Doped SnO2 Nanowires: Predictions from First Principles 

      Platonenko, Alexander; Piskunov, Sergei; Yang, Thomas C.-K.; Juodkazyte, Jurga; Isakovica, Inta; Popov, Anatoli I.; Junisbekova, Diana; Baimukhanov, Zein; Dauletbekova, Alma (Materials, 2024)
      We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO2 nanowires using first-principles calculations based on the linear combination of atomic orbitals (LCAO) method. This approach, employing atomic-centered Gaussian-type functions as a basis set, was combined with hybrid density functional theory (DFT). Our results show ...
      2026-03-16