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Band symmetries of mixed-valence topological insulator: SmB6

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arxiv 1312.5898 v1 pith:IXZQ7YYL submitted 2013-12-20 cond-mat.str-el

Band symmetries of mixed-valence topological insulator: SmB6

classification cond-mat.str-el
keywords bandparitybasescubicinsulatormixed-valencesymmetriestopological
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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We have investigated the band structure and the band symmetry of mixed-valence insulator SmB$_{6}$ systematically within the density functional theory (DFT). We have analyzed the symmetries and characters of Sm $4f$ and $5d$ bands near the Fermi level ($E_F$) in terms of the non-relativistic real cubic bases as well as the relativistic complex bases incorporating the spin-orbit coupling and the cubic crystal field. Further, we have found that the semi-core band located at $\sim 15$ eV below $E_F$ has the mixed parity and thereby affects the parity eigenvalues of the special ${\bf k}$-points considerably. We have discussed the possible surface states and topological class of SmB$_{6}$, based on the bulk parity tables.

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