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.
Skip Nav Destination
Article navigation
1 November 2005
Research Article|
October 28 2005
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
Jochen Heyd;
Jochen Heyd
Department of Chemistry,
Rice University
, Houston, Texas 77005-1892
Search for other works by this author on:
Juan E. Peralta;
Juan E. Peralta
Department of Chemistry,
Rice University
, Houston, Texas 77005-1892
Search for other works by this author on:
Gustavo E. Scuseria;
Gustavo E. Scuseria
a)
Department of Chemistry,
Rice University
, Houston, Texas 77005-1892
Search for other works by this author on:
Richard L. Martin
Richard L. Martin
Theoretical Division and Seaborg Institute for Transactinium Science
, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
Search for other works by this author on:
a)
Electronic mail: guscus@rice.edu
J. Chem. Phys. 123, 174101 (2005)
Article history
Received:
August 04 2005
Accepted:
August 31 2005
Citation
Jochen Heyd, Juan E. Peralta, Gustavo E. Scuseria, Richard L. Martin; Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J. Chem. Phys. 1 November 2005; 123 (17): 174101. https://doi.org/10.1063/1.2085170
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska, Ajay Panyala, et al.
Related Content
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
J. Chem. Phys. (May 2012)
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
J. Chem. Phys. (July 2004)
Properties of threading screw dislocation core in wurtzite GaN studied by Heyd-Scuseria-Ernzerhof hybrid functional
Appl. Phys. Lett. (December 2013)
Improved calculation of vacancy properties in Ge using the Heyd-Scuseria-Ernzerhof range-separated hybrid functional
J. Appl. Phys. (September 2011)
Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh)
J. Chem. Phys. (December 2012)