title: Spectral density and metal-insulator phase transition in Mott insulators within reduced density matrix functional theory.
abstract: We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angular momentum projected spectral density with that of well-established many-body techniques, finding very good agreement in all cases. The physics behind the pressure induced insulator-metal phase transition in MnO is investigated. The driving mechanism of this transition is identified as increased crystal field splitting with pressure, resulting in a charge redistribution between the Mn e(g) and t(2)g symmetry projected states.
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Sharma
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
authors.forename: J K
authors.initials: JK
authors.lastname: Dewhurst
authors.affiliation: Lehrstuhl für Theoretische Festkörperphysik, Staudstrasse 7-B2, 91058 Erlangen, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Shallcross
authors.affiliation: Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
authors.forename: E K U
authors.initials: EK
authors.lastname: Gross