title: Influence of Strong Electron Correlation on Magnetism in Transition-Metal Doped Si Nanocrystals.
abstract: We studied the influence of strong electron correlation on magnetic properties of Si nanocrystals doped with the transition metal (TM) atoms Mn and Fe. Different approaches to describe exchange and correlation (XC) effects are compared within a density-functional framework. Beside a semilocal treatment, two different methods to include the influence of electron correlation on the localized TM 3d states are studied. They are based on XC functionals with the inclusion of on-site Coulomb repulsion or short-range screened exchange. We demonstrate a strong dependence of both electronic structure and magnetization on the used XC functional. The inclusion of strong correlation drastically changes position and occupation of the TM or TM-Si-bond-derived levels as well as the total magnetic moments.
authors.affiliation: European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: R
authors.initials: R
authors.lastname: Leitsmann
authors.affiliation: European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Küwen
authors.affiliation: European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Rödl
authors.affiliation: European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Panse
authors.affiliation: European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Bechstedt