GALLER, Anna; BOUST, James; DEMOURGUES, Alain; BIERMANN, Silke; POUROVSKII, Leonid

doi:10.1103/physrevb.103.l241105

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GALLER, Anna
Institute of Solid State Physics
Centre de Physique Théorique [Palaiseau] [CPHT]

BOUST, James
Centre de Physique Théorique [Palaiseau] [CPHT]

DEMOURGUES, Alain
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Physical Review B. 2021-06-09, vol. 103, n° 24, p. L241105 (6 p.)

American Physical Society

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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.< Réduire

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

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