title: Influence of on-site Coulomb interaction U on properties of MnO(001)2 × 1 and NiO(001)2 × 1 surfaces.
abstract: We investigate the non-polar and antiferromagnetic (001) surfaces of MnO and NiO crystallizing in the antiferromagnetic type-II phase by means of spin-polarized density functional theory. Results are presented for surface energy, magnetization, and electronic structure. Besides the comparison of the two materials with differently filled minority-spin t(2g) shells we study the influence of exchange-correlation treatment within two schemes, the generalized gradient approximation GGA and the GGA + U scheme including an effective on-site d-d interaction U.
authors: Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität and European Theoretical Spectroscopy Facility (ETSF), Max-Wien-Platz 1, D-07743 Jena, Germany. andreas.schroen@uni-jena.de
authors: A
authors: A
authors: Schrön
authors: M
authors: M
authors: Granovskij
authors: F
authors: F
authors: Bechstedt