By a combined angle-resolved photoemission spectroscopy and density functional theory study, we discover that the surface metallicity is polarity driven in SmB6. Two surface states, not accounted for by the bulk band structure, are reproduced by slab calculations for coexisting B6 and Sm surface terminations. Our analysis reveals that a metallic surface state stems from an unusual property, generic to the (001) termination of all hexaborides: the presence of boron 2p dangling bonds, on a polar surface. The discovery of polarity-driven surface metallicity sheds new light on the 40-year old conundrum of the low-temperature residual conductivity of SmB6, and raises a fundamental question in the field of topological Kondo insulators regarding the interplay between polarity and nontrivial topological properties.
We review some of the relevant physical properties of the transition metal mono-silicides with the FeSi structure (CrSi, MnSi, FeSi, CoSi, NiSi, etc) and explore the relation between their structural characteristics and the electronic properties. We confirm the suggestion orginally made by Pauling, that the FeSi structure supports two quasi-atomic d-states at the transition metal atom. This shell contains from 0 to 4 electrons in the sequence CrSi to NiSi. In FeSi the two quasi-atomic d-electrons are responsible for the high temperature S = 1 state, which is compensated for T=0 by two itinerant electrons associated with the Fe-Si resonance bonds.
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