Concepedia

DFT study for OH radical formation on SrTiO3(001) surface and the effect of Bi

Reyes García-Díaz, María Teresa Romero de la Cruz, R Ochoa-Valiente, J. Guerrero-Sánchez, Gregorio H. Cocoletzi

Applied Surface Science · 2019 · 14 citations · 33 references

DOI

Concepts

References

33

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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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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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 1999 · 3.4K citations

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Higher-accuracy van der Waals density functional

Kyuho Lee, Éamonn Murray, Lingzhu Kong et al. · Physical Review B · 2010 · 2.7K citations · Full text

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