Nature Materials · 2018 · 113 citations · 44 references
Materials ScienceMaterials EngineeringChemical EngineeringEngineeringCorrosionOxidation ResistanceMetallurgical InteractionReactive ElementsAlloy DesignAlumina-forming AlloysAlloy PhaseMicrostructure
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
Special points for Brillouin-zone integrations
Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text