Electronic Structure and Lattice Relaxation Related to Fe in Mgo

Details Electronic Structure and Lattice Relaxation Related to Fe in Mgo Electronic Structure and Lattice Relaxation Related to Fe in Mgo

1994-01-13

arxiv.org/abs/cond-mat/9401028v1

Phys. Rev. B 49 (1994) 6548

Physics

Condensed Matter

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

Scientific paper

10.1103/PhysRevB.49.6548

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$^{2+}$.

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