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

Jochen Heyd, Juan E. Peralta, Gustavo E. Scuseria, Richard L. Martin

Research output: Contribution to journalArticlepeer-review

1292 Scopus citations

Abstract

This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for the prediction of lattice constants and band gaps using a set of 40 simple and binary semiconductors. An extensive analysis of both basis set and relativistic effects is given. Results are compared with established pure density functionals. For lattice constants, HSE outperforms local spin-density approximation (LSDA) with a mean absolute error (MAE) of 0.037 Å for HSE vs 0.047 Å for LSDA. For this specific test set, all pure functionals tested produce MAEs for band gaps of 1.0-1.3 eV, consistent with the very well-known fact that pure functionals severely underestimate this property. On the other hand, HSE yields a MAE smaller than 0.3 eV. Importantly, HSE correctly predicts semiconducting behavior in systems where pure functionals erroneously predict a metal, such as, for instance, Ge. The short-range nature of the exchange integrals involved in HSE calculations makes their computation notably faster than regular hybrid functionals. The current results, paired with earlier work, suggest that HSE is a fast and accurate alternative to established density functionals, especially for solid state calculations.

Original languageEnglish
Article number174101
JournalJournal of Chemical Physics
Volume123
Issue number17
DOIs
StatePublished - Nov 1 2005

Fingerprint

Dive into the research topics of 'Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional'. Together they form a unique fingerprint.

Cite this