Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 39: Computational Materials Modelling - Transport, Excitations, Time Dependence I

MM 39.4: Talk

Wednesday, March 13, 2013, 15:45–16:00, H24

Spectral density and metal-insulator phase transition in Mott insulators within RDMFT — •Sangeeta Sharma, John Kay Dewhurst, and E. K. U. Gross — Max-Planck-Institut for Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany

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, in all cases finding an excellent agreement. 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 eg and t2g symmetry projected states.