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Correlated electronic structure and optical response of rare-earth based semiconductors

hal.structure.identifierInstitute of Solid State Physics
hal.structure.identifierCentre de Physique Théorique [CPHT]
dc.contributor.authorGALLER, Anna
hal.structure.identifierCentre de Physique Théorique [CPHT]
dc.contributor.authorBOUST, James
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDEMOURGUES, Alain
hal.structure.identifierCentre de Physique Théorique [CPHT]
hal.structure.identifierSkane University Hospital [Lund]
hal.structure.identifierEuropean Theoretical Spectroscopy Facility
hal.structure.identifierCollège de France - Chaire Physique de la matière condensée
dc.contributor.authorBIERMANN, Silke
hal.structure.identifierCentre de Physique Théorique [CPHT]
hal.structure.identifierCollège de France - Chaire Physique de la matière condensée
dc.contributor.authorPOUROVSKII, Leonid
dc.date.issued2021-06-09
dc.identifier.issn2469-9950
dc.description.abstractEnThe coexistence of Mott localized f states with wide conduction and valence bands in f-electron semiconductors results, quite generically, in a complex optical response with the nature of the absorption edge difficult to resolve both experimentally and theoretically. Here, we combine a dynamical mean-field theory approach to localized 4f shells with an improved description of band gaps by a semilocal exchange-correlation potential to calculate the optical properties of the light rare-earth fluorosulfides LnSF (Ln=Pr, Nd, Sm, Gd) from first principles. In agreement with experiment, we find the absorption edge in SmSF to stem from S−3p to Sm−4f transitions, while the Gd compound behaves as an ordinary p−d gap semiconductor. In the unexplored PrSF and NdSF systems we predict a rather unique occurrence of strongly hybridized 4f−5d states at the bottom of the conduction band. The nature of the absorption edge results in a characteristic anisotropy of the optical conductivity in each system, which may be used as a fingerprint of the relative energetic positions of different states.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.title.enCorrelated electronic structure and optical response of rare-earth based semiconductors
dc.typeArticle de revue
dc.identifier.doi10.1103/physrevb.103.l241105
dc.subject.halChimie/Matériaux
bordeaux.journalPhysical Review B
bordeaux.pageL241105 (6 p.)
bordeaux.volume103
bordeaux.issue24
bordeaux.peerReviewedoui
hal.identifierhal-03290181
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03290181v1
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