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

نویسندگان

چکیده

The coexistence of Mott localized $f$ states with wide conduction and valence bands in $f$-electron semiconductors results, quite generically, a complex optical response the nature absorption edge difficult to resolve both experimentally theoretically. Here, we combine dynamical mean-field theory approach $4f$ shells an improved description band gaps by semilocal exchange-correlation potential calculate properties light rare-earth fluorosulfides $Ln\mathrm{SF}$ ($Ln=\mathrm{Pr}$, Nd, Sm, Gd) from first principles. In agreement experiment, find SmSF stem $\mathrm{S}\text{\ensuremath{-}}3p$ $\mathrm{Sm}\text{\ensuremath{-}}4f$ transitions, while Gd compound behaves as ordinary $p\text{\ensuremath{-}}d$ gap semiconductor. unexplored PrSF NdSF systems predict rather unique occurrence strongly hybridized $4f\text{\ensuremath{-}}5d$ at bottom band. results characteristic anisotropy conductivity each system, which may be used fingerprint relative energetic positions different states.

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ژورنال

عنوان ژورنال: Physical Review B

سال: 2021

ISSN: ['1098-0121', '1550-235X', '1538-4489']

DOI: https://doi.org/10.1103/physrevb.103.l241105