Hariki, A., Ahn, K. H., & Kuneš, J. (2021). Valence skipping, internal doping, and site-selective Mott transition in PbCoO₃ under pressure. Physical Review B, 104, Article A57. https://doi.org/10.1103/PhysRevB.104.235101
E138-02 - Forschungsbereich Correlations: Theory and Experiments
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Zeitschrift:
Physical Review B
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ISSN:
2469-9950
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Datum (veröffentlicht):
15-Dez-2021
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Verlag:
AMER PHYSICAL SOC
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Peer Reviewed:
Ja
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Keywords:
A-site active perovskite
en
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.
