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

Abstract : The 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.
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https://hal.archives-ouvertes.fr/hal-03290181
Contributor : Stéphane Toulin <>
Submitted on : Monday, July 19, 2021 - 11:16:15 AM
Last modification on : Tuesday, July 20, 2021 - 3:24:19 PM

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Anna Galler, James Boust, Alain Demourgues, Silke Biermann, Leonid Pourovskii. Correlated electronic structure and optical response of rare-earth based semiconductors. Physical Review B, American Physical Society, 2021, 103 (24), L241105 (6 p.). ⟨10.1103/physrevb.103.l241105⟩. ⟨hal-03290181⟩

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