Calculation of the electronic structure and exchange interaction in the InSb and GaAs semiconductors codoped with Mn and Ni |
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Authors: | V G Yarzhemsky S V Murashov A D Izotov |
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Affiliation: | 1.Kurnakov Institute of General and Inorganic Chemistry,Russian Academy of Sciences,Moscow,Russia;2.Moscow Institute of Physics and Technology,Dolgoprudnyi,Russia |
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Abstract: | Density functional theory calculations have been used to study the electronic structure of Mn-doped, Ni-doped, and Mn/Ni-codoped InSb and GaAs semiconductors. The ferromagnetic transition energy has been calculated using a multiscale method in which exchange interaction is calculated by the Hartree–Fock exact atomic method and is then included as a Hubbard parameter in calculation of the electronic structure of the material. The present calculation results demonstrate that, in all cases, there is hybridization of the impurity d states with the valence band of the host semiconductor. The contributions of the Ni and Mn dopants are approximately additive. |
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