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DFT calculations of point defects on UN(001) surface

Dmitry Bocharov, Denis Gryaznov, Yuri F. Zhukovskii, E. A. Kotomin

Surface Science · 2010 · 37 citations · 24 references

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24

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

, , +16

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science · 2005 · 10.4K citations

, , +6

High-precision sampling for Brillouin-zone integration in metals

M. Methfessel, A. T. Paxton · Physical review. B, Condensed matter · 1989 · 7.7K citations

, , +15