Spectral Density and Metal-Insulator Phase Transition in Mott Insulators within Reduced Density Matrix Functional Theory

摘要

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_2g symmetry projected states.