Kavli Affiliate: Lena F. Kourkoutis
| First 5 Authors: Drake Niedzielski, Brendan D. Faeth, Berit H. Goodge, Mekhola Sinha, Tyrel M. McQueen
| Summary:
Common belief is that the large band shifts observed in incommensurate misfit
compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In
contrast, our analysis, based on both ARPES measurements and a specialized ab
initio framework employing only quantities well defined in incommensurate
materials, demonstrates that the large band shifts instead reflect changes in
valence band hybridization and interlayer bonding. The strong alignment of our
ab initio predictions and ARPES measurements confirms our understanding of the
incommensurate electronic structure and charge transfer.
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