Valence skipping, internal doping, and site-selective Mott transition in PbCoO3 under pressure

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00563650" target="_blank" >RIV/68378271:_____/21:00563650 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/PhysRevB.104.235101" target="_blank" >https://doi.org/10.1103/PhysRevB.104.235101</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.104.235101" target="_blank" >10.1103/PhysRevB.104.235101</a>

Result language
angličtina
Original language name
Valence skipping, internal doping, and site-selective Mott transition in PbCoO3 under pressure
Original language description
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 + dynamicalmean-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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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