Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels
dc.bibliographicCitation.articleNumber | 5218 | |
dc.bibliographicCitation.issue | 1 | |
dc.bibliographicCitation.journalTitle | Nature Communications | eng |
dc.bibliographicCitation.volume | 14 | |
dc.contributor.author | Petersen, Thorben | |
dc.contributor.author | Bhattacharyya, Pritam | |
dc.contributor.author | Rößler, Ulrich K. | |
dc.contributor.author | Hozoi, Liviu | |
dc.date.accessioned | 2024-02-06T15:36:39Z | |
dc.date.available | 2024-02-06T15:36:39Z | |
dc.date.issued | 2023 | |
dc.description.abstract | The valence electronic structure of magnetic centers is one of the factors that determines the characteristics of a magnet. This may refer to orbital degeneracy, as for jeff = 1/2 Kitaev magnets, or near-degeneracy, e.g., involving the third and fourth shells in cuprate superconductors. Here we explore the inner structure of magnetic moments in group-5 lacunar spinels, fascinating materials featuring multisite magnetic units in the form of tetrahedral tetramers. Our quantum chemical analysis reveals a very colorful landscape, much richer than the single-electron, single-configuration description applied so far to all group-5 GaM4X8 chalcogenides, and clarifies the basic multiorbital correlations on M4 tetrahedral clusters: while for V strong correlations yield a wave-function that can be well described in terms of four V4+V3+V3+V3+ resonant valence structures, for Nb and Ta a picture of dressed molecular-orbital jeff = 3/2 entities is more appropriate. These internal degrees of freedom likely shape vibronic couplings, phase transitions, and the magneto-electric properties in each of these systems. | eng |
dc.description.version | publishedVersion | |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/14469 | |
dc.identifier.uri | https://doi.org/10.34657/13500 | |
dc.language.iso | eng | |
dc.publisher | [London] : Nature Publishing Group UK | |
dc.relation.doi | https://doi.org/10.1038/s41467-023-40811-y | |
dc.relation.essn | 2041-1723 | |
dc.rights.license | CC BY 4.0 Unported | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.subject.ddc | 500 | |
dc.subject.other | chemical analysis | eng |
dc.subject.other | electromagnetic wave | eng |
dc.subject.other | phase transition | eng |
dc.subject.other | quantum mechanics | eng |
dc.subject.other | wave | eng |
dc.title | Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | |
wgl.contributor | IFWD | |
wgl.subject | Physik | |
wgl.type | Zeitschriftenartikel |
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