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Updated: Apr 25, 2026

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Spectral density and metal-insulator phase transition in Mott insulators within reduced density matrix functional
S Sharma1, J K Dewhurst1, S Shallcross2
1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
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.
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