Spectral density and metal-insulator phase transition in Mott insulators within RDMFT

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, 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 $e_g$ and $t_{2}g$ symmetry projected states.

arXiv admin note: text overlap with arXiv:0912.1118

References in corpus (3)

• Magnetic Moment Collapse-Driven Mott Transition in MnO
• Reduced Density Matrix Functional for Many-Electron Systems
• Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories

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