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

Title: Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1104176
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 85 Journal Issue: 11; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Stevanović, Vladan, Lany, Stephan, Zhang, Xiuwen, and Zunger, Alex. Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies. United States: N. p., 2012. Web. doi:10.1103/PhysRevB.85.115104.
Stevanović, Vladan, Lany, Stephan, Zhang, Xiuwen, & Zunger, Alex. Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies. United States. doi:10.1103/PhysRevB.85.115104.
Stevanović, Vladan, Lany, Stephan, Zhang, Xiuwen, and Zunger, Alex. Wed . "Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies". United States. doi:10.1103/PhysRevB.85.115104.
@article{osti_1104176,
title = {Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies},
author = {Stevanović, Vladan and Lany, Stephan and Zhang, Xiuwen and Zunger, Alex},
abstractNote = {},
doi = {10.1103/PhysRevB.85.115104},
journal = {Physical Review B},
number = 11,
volume = 85,
place = {United States},
year = {Wed Mar 07 00:00:00 EST 2012},
month = {Wed Mar 07 00:00:00 EST 2012}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.85.115104

Citation Metrics:
Cited by: 133 works
Citation information provided by
Web of Science

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

CoO2, The End Member of the LixCoO2 Solid Solution
journal, January 1996

  • Amatucci, G. G.; Tarascon, J. M.; Klein, L. C.
  • Journal of The Electrochemical Society, Vol. 143, Issue 3, p. 1114-1123
  • DOI: 10.1149/1.1836594

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008


Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505