Concepedia

Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamond

Pavel Bakharev, Ming Huang, Manav Saxena, Suk Woo Lee, Se Hun Joo, Sung O Park, Jichen Dong, Dulce C. Camacho‐Mojica, Sunghwan Jin, Youngwoo Kwon,

Nature Nanotechnology · 2019 · 291 citations · 58 references

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58

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

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From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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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

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