Concepedia

Optoelectronic and thermodynamic properties, infrared and Raman spectra of NbO2 and Nb2O5 from DFT formalism

R.C. Carvalho, M.E.V. Mendonça, Marcio S. Tavares, Edvan Moreira, David L. Azevedo

Journal of Physics and Chemistry of Solids · 2021 · 38 citations · 36 references

DOI

Concepts

References

36

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

, , +6

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

, , +13

Self-interaction correction to density-functional approximations for many-electron systems

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.8K citations · Full text

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