Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.

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Summary

HSE is a fast and accurate alternative to established density functionals, especially for solid state calculations, and correctly predicts semiconducting behavior in systems where pure functionals erroneously predict a metal, such as, for instance, Ge.

Type
article
Published
2005-10-28
Cited by
1,789
References
60

Keywords

Hybrid functional, Density functional theory, Band gap, Coulomb, Lattice (music)

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