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    Electronic structure of YbB6_{6}: Is it a Topological Insulator or not?

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    To resolve the controversial issue of the topological nature of the electronic structure of YbB6_{6}, we have made a combined study using density functional theory (DFT) and angle resolved photoemission spectroscopy (ARPES). Accurate determination of the low energy band topology in DFT requires the use of modified Becke-Johnson exchange potential incorporating the spin-orbit coupling and the on-site Coulomb interaction UU of Yb 4f4f electrons as large as 7 eV. We have double-checked the DFT result with the more precise GW band calculation. ARPES is done with the non-polar (110) surface termination to avoid band bending and quantum well confinement that have confused ARPES spectra taken on the polar (001) surface termination. Thereby we show definitively that YbB6_{6} has a topologically trivial B 2pp-Yb 5dd semiconductor band gap, and hence is a non-Kondo non-topological insulator (TI). In agreement with theory, ARPES shows pure divalency for Yb and a pp-dd band gap of 0.3 eV, which clearly rules out both of the previous scenarios of ff-dd band inversion Kondo TI and pp-dd band inversion non-Kondo TI. We have also examined the pressure-dependent electronic structure of YbB6_{6}, and found that the high pressure phase is not a Kondo TI but a \emph{p}-\emph{d} overlap semimetal.Comment: The main text is 6 pages with 4 figures, and the supplementary information contains 6 figures. 11 pages, 10 figures in total To be appeared in Phys. Rev. Lett. (Online publication is around March 16 if no delays.
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