Matches in SemOpenAlex for { <https://semopenalex.org/work/W4221164181> ?p ?o ?g. }
Showing items 1 to 59 of
59
with 100 items per page.
- W4221164181 abstract "We derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3$d_{x^2-y^2}$ and O 2$p$ orbitals forming the $sigma$-bond. In the GWA, the self-energy correction to the local density approximation (LDA) increases the energy difference between Ni $3d_{x^2-y^2}$ and O $2p$, which reduces the bandwidth of the antibonding 3$d_{x^2-y^2}$ orbitals. The isolation of the Ni $3d_{x^2-y^2}$ around the Fermi level suppresses the screening effect. As a result, the correlation effect becomes more significant than that in the model constructed by the LDA-based downfolding. Furthermore, the Mott-Hubbard type character is enhanced in the GWA-based effective model, because the charge-transfer energy increases more rapidly compared to the increase in the interaction parameters." @default.
- W4221164181 created "2022-04-03" @default.
- W4221164181 creator A5016342380 @default.
- W4221164181 creator A5066115586 @default.
- W4221164181 creator A5086995576 @default.
- W4221164181 date "2022-02-08" @default.
- W4221164181 modified "2023-09-27" @default.
- W4221164181 title "$textit{Ab initio}$ downfolding based on the GW approximation for infinite-layer nickelates" @default.
- W4221164181 doi "https://doi.org/10.48550/arxiv.2202.03661" @default.
- W4221164181 hasPublicationYear "2022" @default.
- W4221164181 type Work @default.
- W4221164181 citedByCount "0" @default.
- W4221164181 crossrefType "posted-content" @default.
- W4221164181 hasAuthorship W4221164181A5016342380 @default.
- W4221164181 hasAuthorship W4221164181A5066115586 @default.
- W4221164181 hasAuthorship W4221164181A5086995576 @default.
- W4221164181 hasBestOaLocation W42211641811 @default.
- W4221164181 hasConcept C106074065 @default.
- W4221164181 hasConcept C121332964 @default.
- W4221164181 hasConcept C136479403 @default.
- W4221164181 hasConcept C147120987 @default.
- W4221164181 hasConcept C189394030 @default.
- W4221164181 hasConcept C26873012 @default.
- W4221164181 hasConcept C2776416400 @default.
- W4221164181 hasConcept C2781442258 @default.
- W4221164181 hasConcept C54101563 @default.
- W4221164181 hasConcept C62520636 @default.
- W4221164181 hasConcept C86025842 @default.
- W4221164181 hasConcept C9249130 @default.
- W4221164181 hasConcept C95269574 @default.
- W4221164181 hasConceptScore W4221164181C106074065 @default.
- W4221164181 hasConceptScore W4221164181C121332964 @default.
- W4221164181 hasConceptScore W4221164181C136479403 @default.
- W4221164181 hasConceptScore W4221164181C147120987 @default.
- W4221164181 hasConceptScore W4221164181C189394030 @default.
- W4221164181 hasConceptScore W4221164181C26873012 @default.
- W4221164181 hasConceptScore W4221164181C2776416400 @default.
- W4221164181 hasConceptScore W4221164181C2781442258 @default.
- W4221164181 hasConceptScore W4221164181C54101563 @default.
- W4221164181 hasConceptScore W4221164181C62520636 @default.
- W4221164181 hasConceptScore W4221164181C86025842 @default.
- W4221164181 hasConceptScore W4221164181C9249130 @default.
- W4221164181 hasConceptScore W4221164181C95269574 @default.
- W4221164181 hasLocation W42211641811 @default.
- W4221164181 hasOpenAccess W4221164181 @default.
- W4221164181 hasPrimaryLocation W42211641811 @default.
- W4221164181 hasRelatedWork W14296719 @default.
- W4221164181 hasRelatedWork W20804855 @default.
- W4221164181 hasRelatedWork W2177831 @default.
- W4221164181 hasRelatedWork W33456335 @default.
- W4221164181 hasRelatedWork W33698084 @default.
- W4221164181 hasRelatedWork W36411798 @default.
- W4221164181 hasRelatedWork W42718591 @default.
- W4221164181 hasRelatedWork W46630281 @default.
- W4221164181 hasRelatedWork W9676065 @default.
- W4221164181 hasRelatedWork W13421429 @default.
- W4221164181 isParatext "false" @default.
- W4221164181 isRetracted "false" @default.
- W4221164181 workType "article" @default.