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- W2067438705 abstract "The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin-orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+U formalism. The importance of introducing different potentials, depending on the screened Coulomb integral U, is emphasized for obtaining a physically reasonable ground state of the ${mathrm{Fe}}^{2+}$ ion configuration. The symmetry lowering of the ion electrostatic field leads to the observed Jahn-Teller effect; related ligand relaxation confined to tetragonal symmetry has been optimized based on the full-potential total-energy results. The electronic structure of the ${mathrm{Fe}}^{3+}$ ion is also calculated and compared with that of ${mathrm{Fe}}^{2+}$." @default.
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- W2067438705 date "1994-03-01" @default.
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- W2067438705 title "Electronic structure and lattice relaxation related to Fe in MgO" @default.
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- W2067438705 doi "https://doi.org/10.1103/physrevb.49.6548" @default.
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