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

Anna Galler, James Boust, Alain Demourgues, Silke Biermann, Leonid V. Pourovskii

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

2 Citeringar (SciVal)

Sammanfattning

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.

Originalspråkengelska
ArtikelnummerL241105
TidskriftPhysical Review B
Volym103
Utgåva24
DOI
StatusPublished - 2021

Ämnesklassifikation (UKÄ)

  • Den kondenserade materiens fysik

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