TY - JOUR

T1 - Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

AU - Heyd, Jochen

AU - Peralta, Juan E.

AU - Scuseria, Gustavo E.

AU - Martin, Richard L.

N1 - Funding Information:
This work was supported by the Department of Energy (Grant No. DE-FG02-01ER15232) and the National Science Foundation (CHE-0457030). In addition, one of the authors (RLM) is grateful for support from the DOE OBES Heavy Element Program and the LDRD Program at Los Alamos National Laboratory.

PY - 2005/11/1

Y1 - 2005/11/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=27644519159&partnerID=8YFLogxK

U2 - 10.1063/1.2085170

DO - 10.1063/1.2085170

M3 - Article

AN - SCOPUS:27644519159

SN - 0021-9606

VL - 123

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 17

M1 - 174101

ER -