Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem
dc.bibliographicCitation.firstPage | 214 | |
dc.bibliographicCitation.journalTitle | Communications Physics | eng |
dc.bibliographicCitation.volume | 5 | |
dc.contributor.author | Petersen, Thorben | |
dc.contributor.author | Rößler, Ulrich K. | |
dc.contributor.author | Hozoi, Liviu | |
dc.date.accessioned | 2022-10-27T08:22:25Z | |
dc.date.available | 2022-10-27T08:22:25Z | |
dc.date.issued | 2022 | |
dc.description.abstract | The notion of strong electronic correlations arose in the context of d-metal oxides such as NiO but can be exemplified on systems as simple as the H2 molecule. Here we shed light on correlation effects on B62− clusters as found in MB6 hexaborides and show that the B 2p valence electrons are fairly correlated. B6-octahedron excitation energies computed for CaB6 and YbB6 agree with peak positions found by resonant inelastic x-ray scattering, providing a compelling picture for the latter. Our findings characterize these materials as very peculiar p-electron correlated systems and call for more involved many-body investigations within the whole hexaboride family, both alkaline- and rare-earth compounds, not only for N- but also (N ± 1)-states defining e. g. band gaps. | eng |
dc.description.version | publishedVersion | |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/10349 | |
dc.identifier.uri | http://dx.doi.org/10.34657/9385 | |
dc.language.iso | eng | |
dc.publisher | London : Springer Nature | |
dc.relation.doi | https://doi.org/10.1038/s42005-022-00979-z | |
dc.relation.essn | 2399-3650 | |
dc.rights.license | CC BY 4.0 Unported | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.subject.ddc | 530 | |
dc.subject.other | Alkaline earth metals | eng |
dc.subject.other | Alkalinity | eng |
dc.subject.other | Borides | eng |
dc.subject.other | Energy gap | eng |
dc.subject.other | Nickel oxide | eng |
dc.subject.other | Orbits | eng |
dc.subject.other | Quantum chemistry | eng |
dc.subject.other | Rare earths | eng |
dc.subject.other | X ray scattering | eng |
dc.subject.other | Ytterbium compounds | eng |
dc.title | Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | |
wgl.contributor | IFWD | |
wgl.subject | Physik | ger |
wgl.type | Zeitschriftenartikel | ger |
Files
Original bundle
1 - 1 of 1
Loading...
- Name:
- s42005-022-00979-z.pdf
- Size:
- 699.68 KB
- Format:
- Adobe Portable Document Format
- Description: