<div class="csl-bib-body">
<div class="csl-entry">Hariki, A., Ahn, K. H., & Kuneš, J. (2021). Valence skipping, internal doping, and site-selective Mott transition in PbCoO₃ under pressure. <i>Physical Review B</i>, <i>104</i>, Article A57. https://doi.org/10.1103/PhysRevB.104.235101</div>
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dc.identifier.issn
2469-9950
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/149690
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dc.description.abstract
We present a computational study of PbCoO3 at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in the 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 PbCoO3. We provide a geometrical analysis of the structural distortions and we discuss their implications, in particular the internal doping, which triggers a transition between phases with and without local moments and a site-selective Mott transition in the low-pressure phase.
en
dc.language.iso
en
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dc.publisher
AMER PHYSICAL SOC
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dc.relation.ispartof
Physical Review B
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dc.subject
A-site active perovskite
en
dc.title
Valence skipping, internal doping, and site-selective Mott transition in PbCoO₃ under pressure