4.3k citations · 10.8k across the 62 of their papers we have counts for
Showing 2010 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2010★ 83 cited
System-size convergence of point defect properties: The case of the silicon vacancy
Fabiano Corsetti, Arash A. Mostofi
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and…
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…