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Title: Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA

Authors:
; ; ;
Publication Date:
Grant/Contract Number:
SC0012575; AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 3; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1372540

Zhang, Yubo, Sun, Jianwei, Perdew, John P., and Wu, Xifan. Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA. United States: N. p., Web. doi:10.1103/PhysRevB.96.035143.
Zhang, Yubo, Sun, Jianwei, Perdew, John P., & Wu, Xifan. Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA. United States. doi:10.1103/PhysRevB.96.035143.
Zhang, Yubo, Sun, Jianwei, Perdew, John P., and Wu, Xifan. 2017. "Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA". United States. doi:10.1103/PhysRevB.96.035143.
@article{osti_1372540,
title = {Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA},
author = {Zhang, Yubo and Sun, Jianwei and Perdew, John P. and Wu, Xifan},
abstractNote = {},
doi = {10.1103/PhysRevB.96.035143},
journal = {Physical Review B},
number = 3,
volume = 96,
place = {United States},
year = {2017},
month = {7}
}

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

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Rationale for mixing exact exchange with density functional approximations
journal, December 1996
  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933