Number of the records: 1
Valence skipping, internal doping, and site-selective Mott transition in PbCoO.sub.3./sub. under pressure
- 1.
SYSNO ASEP 0563650 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Valence skipping, internal doping, and site-selective Mott transition in PbCoO3 under pressure Author(s) Hariki, A. (JP)
Ahn, Kyo-Hoon (FZU-D) ORCID
Kuneš, J. (AT)Number of authors 3 Article number 235101 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 104, č. 23 (2021)Number of pages 7 s. Language eng - English Country US - United States Keywords PbCoO3 ; valence skipping ; internal doping ; site-selective Mott transition Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA19-06433S GA ČR - Czech Science Foundation (CSF) GA18-12761S GA ČR - Czech Science Foundation (CSF) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 000726723300002 EID SCOPUS 85121264895 DOI 10.1103/PhysRevB.104.235101 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2023 Electronic address https://doi.org/10.1103/PhysRevB.104.235101
Number of the records: 1