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• W1702302023 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 $t_2g$ symmetry projected states." @default.
• W1702302023 created "2016-06-24" @default.
• W1702302023 creator A5007292432 @default.
• W1702302023 creator A5027113634 @default.
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• W1702302023 date "2013-03-12" @default.
• W1702302023 modified "2023-10-10" @default.
• W1702302023 title "Spectral Density and Metal-Insulator Phase Transition in Mott Insulators within Reduced Density Matrix Functional Theory" @default.
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• W1702302023 doi "https://doi.org/10.1103/physrevlett.110.116403" @default.
• W1702302023 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25166559" @default.
• W1702302023 hasPublicationYear "2013" @default.
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