Matches in SemOpenAlex for { <https://semopenalex.org/work/W4384153417> ?p ?o ?g. }
Showing items 1 to 60 of
60
with 100 items per page.
- W4384153417 abstract "expanded crystal volume shows the multiconfigurational nature with non-negligible occupancy probabilities of both high spin (HS) and low spin (LS) states along with d(6) and d(7) charge configurations indicating the dynamically fluctuating nature of spin and charge states due to the Co-O covalency. The nature of the MS state under the BD structure reveals that Co sites with the long Co-O bonds develop a Mott insulating state and favor HS with a d(6) configuration, while more covalent Co sites with the short Co-O bonds occupy more LS states with a d(7) configuration and behave as a band insulator, as a result, charge ordering is induced in the BD structure from the spin-state ordering. We also find that both energetics and electronic structure sensitively depend on the Co-O covalency effect, which can be tuned by changing the double counting potential and the resulting d occupancy (N-d), and N-d close to 6.7 is consistent with the nature of the spin-state transition. Our results show that structural changes during the spin-state transition can play an important role in understanding energetics and electronic structure of LaCoO3." @default.
- W4384153417 created "2023-07-14" @default.
- W4384153417 creator A5071077825 @default.
- W4384153417 date "2023-07-07" @default.
- W4384153417 modified "2023-10-09" @default.
- W4384153417 title "DFT (and DMFT) for DFT users" @default.
- W4384153417 doi "https://doi.org/10.2172/1989140" @default.
- W4384153417 hasPublicationYear "2023" @default.
- W4384153417 type Work @default.
- W4384153417 citedByCount "0" @default.
- W4384153417 crossrefType "report" @default.
- W4384153417 hasAuthorship W4384153417A5071077825 @default.
- W4384153417 hasConcept C121332964 @default.
- W4384153417 hasConcept C136766821 @default.
- W4384153417 hasConcept C159467904 @default.
- W4384153417 hasConcept C178790620 @default.
- W4384153417 hasConcept C180577832 @default.
- W4384153417 hasConcept C184779094 @default.
- W4384153417 hasConcept C185592680 @default.
- W4384153417 hasConcept C188082385 @default.
- W4384153417 hasConcept C26873012 @default.
- W4384153417 hasConcept C35325081 @default.
- W4384153417 hasConcept C42704618 @default.
- W4384153417 hasConcept C62520636 @default.
- W4384153417 hasConcept C8010536 @default.
- W4384153417 hasConcept C86025842 @default.
- W4384153417 hasConcept C97355855 @default.
- W4384153417 hasConcept C97514900 @default.
- W4384153417 hasConceptScore W4384153417C121332964 @default.
- W4384153417 hasConceptScore W4384153417C136766821 @default.
- W4384153417 hasConceptScore W4384153417C159467904 @default.
- W4384153417 hasConceptScore W4384153417C178790620 @default.
- W4384153417 hasConceptScore W4384153417C180577832 @default.
- W4384153417 hasConceptScore W4384153417C184779094 @default.
- W4384153417 hasConceptScore W4384153417C185592680 @default.
- W4384153417 hasConceptScore W4384153417C188082385 @default.
- W4384153417 hasConceptScore W4384153417C26873012 @default.
- W4384153417 hasConceptScore W4384153417C35325081 @default.
- W4384153417 hasConceptScore W4384153417C42704618 @default.
- W4384153417 hasConceptScore W4384153417C62520636 @default.
- W4384153417 hasConceptScore W4384153417C8010536 @default.
- W4384153417 hasConceptScore W4384153417C86025842 @default.
- W4384153417 hasConceptScore W4384153417C97355855 @default.
- W4384153417 hasConceptScore W4384153417C97514900 @default.
- W4384153417 hasLocation W43841534171 @default.
- W4384153417 hasOpenAccess W4384153417 @default.
- W4384153417 hasPrimaryLocation W43841534171 @default.
- W4384153417 hasRelatedWork W2008727479 @default.
- W4384153417 hasRelatedWork W2010539059 @default.
- W4384153417 hasRelatedWork W2017666223 @default.
- W4384153417 hasRelatedWork W204556759 @default.
- W4384153417 hasRelatedWork W2504736555 @default.
- W4384153417 hasRelatedWork W2550624415 @default.
- W4384153417 hasRelatedWork W2611757152 @default.
- W4384153417 hasRelatedWork W2912105044 @default.
- W4384153417 hasRelatedWork W418534623 @default.
- W4384153417 hasRelatedWork W2913527830 @default.
- W4384153417 isParatext "false" @default.
- W4384153417 isRetracted "false" @default.
- W4384153417 workType "report" @default.