期刊
PHYSICAL REVIEW B
卷 104, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.104.235101
关键词
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资金
- JSPS KAKENHI [21K13884]
- Czech Science Foundation Projects [19-06433S, 18-12761S]
- Eu-ropean Research Council (ERC) under the European Union [646807-EXMAG]
- program Projects of Large Research, Development and Innovations Infrastructures
- project e-Infrastruktura CZ [e-INFRA LM2018140]
- Grants-in-Aid for Scientific Research [21K13884] Funding Source: KAKEN
The computational study of PbCoO3 at ambient and elevated pressure using DFT+U and DFT+DMFT methods reveals the unsaturated Pb 6s - O 2p bonds as the driving force behind the complex physics of PbCoO3. Geometrical analysis of structural distortions and discussions on internal doping effects triggering phase transitions are provided.
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.
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