J. Hugel et M. Kamal, ELECTRONIC GROUND-STATE OF MNO, FEO, COO AND NIO WITHIN THE LSDA+U APPROXIMATION, Solid state communications, 100(7), 1996, pp. 457-461
The LCAO formalism based on the local spin density approximation (LSDA
+U) has been used to perform self-consistent spin-polarized electronic
density calculations on MnO, FeO, CoO and NiO. The intrasite electros
tatic Coulomb interaction U drives a systematic gap opening within the
partially occupied t(2g down arrow) band for FeO and CoO and enlarges
the forbidden band for MnO and NiO. The theoretical band gap is match
ed with the experimental one by adjusting U considered as a parameter.
The four oxides are termed as Mott-Hubbard insulators owing to the pr
evalence of the d functions in the upper valence band. Copyright (C) 1
996 Elsevier Science Ltd