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2014 | 126 | 1 | 298-299
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First-Principles Study of Kondo Insulator SmB_{6}

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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.
  • University of Regensburg, Universitätsstraße 31, D-93040 Regensburg, Germany
  • Institute of Experimental Physics SAS, Watsonova 47, 040 01 Košice, Slovakia
  • Institute of Experimental Physics SAS, Watsonova 47, 040 01 Košice, Slovakia
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