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Wannier Center Sheets in Topological Insulators
Maryam Taherinejad, Kevin F. Garrity, David Vanderbilt
We argue that various kinds of topological insulators (TIs) can be insightfully characterized by an inspection of the charge centers of the hybrid Wannier functions, defined as the…
Hyperferroelectrics: proper ferroelectrics with persistent polarization
Kevin F. Garrity, Karin M. Rabe, David Vanderbilt
All known proper ferroelectrics are unable to polarize normal to a surface or interface if the resulting depolarization field is unscreened, but there is no fundamental principle t…
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe +1
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehe…