skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Abstract

Optimal choice of the element-specific pseudopotential improves the band gap.

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [1]
  1. State Key Laboratory of Low-Dimensional Quantum Physics and Collaborative Innovation Center of Quantum Matter, Department of Physics, Tsinghua University, Beijing 100084, China
  2. Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
  3. Beijing Computational Science Research Center, Beijing 100193, China, Department of Physics, Applied Physics and Astronomy
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1458601
Grant/Contract Number:  
DESC0002623
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 27; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Tan, Hengxin, Li, Yuanchang, Zhang, S. B., and Duan, Wenhui. Effect of Hartree–Fock pseudopotentials on local density functional theory calculations. United Kingdom: N. p., 2018. Web. doi:10.1039/C8CP00990B.
Tan, Hengxin, Li, Yuanchang, Zhang, S. B., & Duan, Wenhui. Effect of Hartree–Fock pseudopotentials on local density functional theory calculations. United Kingdom. doi:10.1039/C8CP00990B.
Tan, Hengxin, Li, Yuanchang, Zhang, S. B., and Duan, Wenhui. Mon . "Effect of Hartree–Fock pseudopotentials on local density functional theory calculations". United Kingdom. doi:10.1039/C8CP00990B.
@article{osti_1458601,
title = {Effect of Hartree–Fock pseudopotentials on local density functional theory calculations},
author = {Tan, Hengxin and Li, Yuanchang and Zhang, S. B. and Duan, Wenhui},
abstractNote = {Optimal choice of the element-specific pseudopotential improves the band gap.},
doi = {10.1039/C8CP00990B},
journal = {Physical Chemistry Chemical Physics},
issn = {1463-9076},
number = 27,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1039/C8CP00990B

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst
journal, April 2012

  • Kanan, Dalal K.; Carter, Emily A.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 18, p. 9876-9887
  • DOI: 10.1021/jp300590d