Electronic structure and lattice relaxation related to Fe in MgO

M. A. Korotin, A. V. Postnikov, T. Neumann, G. Borstel, V. I. Anisimov, M. Methfessel

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


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 Fe2+ 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 Fe3+ ion is also calculated and compared with that of Fe2+.

Original languageEnglish
Pages (from-to)6548-6552
Number of pages5
JournalPhysical Review B
Issue number10
Publication statusPublished - 1994
Externally publishedYes


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