Valence skipping, internal doping, and site-selective Mott transition in PbCoO.sub.3./sub. under pressure

0563650 - FZÚ 2023 RIV US eng J - Článek v odborném periodiku
Hariki, A. - Ahn, Kyo-Hoon - Kuneš, J.
Valence skipping, internal doping, and site-selective Mott transition in PbCoO₃ under pressure.
Physical Review B. Roč. 104, č. 23 (2021), č. článku 235101. ISSN 2469-9950. E-ISSN 2469-9969
Grant CEP: GA ČR(CZ) GA19-06433S; GA ČR GA18-12761S
GRANT EU: European Commission(XE) 646807 - EXMAG
Výzkumná infrastruktura: e-INFRA CZ - 90140
Institucionální podpora: RVO:68378271
Klíčová slova: PbCoO₃ * valence skipping * internal doping * site-selective Mott transition
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.908, rok: 2021
Způsob publikování: Omezený přístup
https://doi.org/10.1103/PhysRevB.104.235101

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.
Trvalý link: https://hdl.handle.net/11104/0335554