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20102026
most citedLiquid exfoliation of solvent-stabilised black phosphorus: applications beyond electronics

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cond-mat.mtrl-sci2010★ 52 cited

Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions

David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne +1

We present a formulation of the density-functional theory + Hubbard model (DFT+U) method that is self-consistent over the choice of Hubbard projectors used to define the correlated…