First-Principles Study of Kondo Insulator SmB_{6}

• Authors: M. Gmitra , H. Čenčariková , P. Farkašovský
• Languages of publication: EN

Abstracts

EN

We applied the Perdew-Burke-Ernzerhof hybrid functional (PBE0) within the density functional theory (DFT) to study electronic properties of the heavy fermion Kondo semiconductor SmB_{6}. The calculation of the Hartee-Fock exchange contribution to the exact-exchange within the atomic sphere approximation for bulk SmB_{6} represents a computationally efficient, parameter-free method that provides good qualitative and quantitative agreement with photoemission experiments. Specifically, we found an energy difference of 7 eV between the occupied and unoccupied correlated Sm f states. Furthermore, the spin-orbit coupling yields a splitting of the occupied Sm f states of about 1 eV in agreement with recent angular resolved photoemission spectroscopy. The electronic spectrum in the vicinity of the X point shows a hybridization between the Sm 5d conduction band and the localized Sm 4f states at the Fermi level. This might lead to a transport gap opening.

Keywords

EN

71.28.+d; 71.20.-b; 71.27.+a

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 71.27.+a: Strongly correlated electron systems; heavy fermions
• 71.28.+d: Narrow-band systems; intermediate-valence solids(for magnetic aspects, see 75.20.Hr and 75.30.Mb in magnetic properties and materials)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 1
• Pages: 298-299

Dates

published

2014-07

Contributors

author

M. Gmitra

• University of Regensburg, Universitätsstraße 31, D-93040 Regensburg, Germany

author

H. Čenčariková

• Institute of Experimental Physics SAS, Watsonova 47, 040 01 Košice, Slovakia

author

P. Farkašovský

• Institute of Experimental Physics SAS, Watsonova 47, 040 01 Košice, Slovakia

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Identifiers

DOI

10.12693/APhysPolA.126.298