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• W3216744797 abstract "We present a computational study of PbCoO$_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field theory (DFT+DMFT). Our results capture the experimentally observed crystal structures and identify the unsaturated Pb $6s$ - O $2p$ bonds as the driving force beyond the complex physics of PbCoO$_3$. We provide a geometrical analysis of the structural distortions and we discuss their implications, in particular, the internal doping, which triggers transition between phases with and without local moments and a site selective Mott transition in the low-pressure phase." @default.
• W3216744797 created "2021-12-06" @default.
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• W3216744797 date "2021-12-01" @default.
• W3216744797 modified "2023-10-14" @default.
• W3216744797 title "Valence skipping, internal doping, and site-selective Mott transition in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>PbCoO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> under pressure" @default.
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• W3216744797 doi "https://doi.org/10.1103/physrevb.104.235101" @default.
• W3216744797 hasPublicationYear "2021" @default.
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