Electronic Structure and Lattice Relaxation Related to Fe in Mgo

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 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 Fe${}^{3+}$ ion is also calculated and compared with that of Fe${}^{2+}$.

arXiv comment13 pages + 4 PostScript figures, Revtex 3.0, SISSA-CM-94-001

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