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Creators/Authors contains: "Neaton, Jeffrey B."

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  1. Free, publicly-accessible full text available October 1, 2023
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  4. The AA′-stacked FCGT is a new class of room-temperature Néel-type skyrmion hosting material with C 6v symmetry.
  5. Free, publicly-accessible full text available April 1, 2023
  6. Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within density functional theory is a long-standing challenge. Here, we present a simple and inexpensive method that achieves this by means of nonempirical optimal tuning of the parameters of a screened range-separated hybrid functional. The tuning involves the enforcement of an ansatz that generalizes the ionization potential theorem to the removal of an electron from an occupied state described by a localized Wannier function in a modestly sized supercell calculation. The method is benchmarked against experiment for a set of systems ranging from narrow band-gap semiconductors to large band-gap insulators, spanning a range of fundamental band gaps from 0.2 to 14.2 electronvolts (eV), and is found to yield quantitative accuracy across the board, with a mean absolute error of ∼0.1 eV and a maximal error of ∼0.2 eV.