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Title: Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

Authors:
; ; ;
Publication Date:
Grant/Contract Number:
SC0012575
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 5; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1344003

Paul, Arpita, Sun, Jianwei, Perdew, John P., and Waghmare, Umesh V.. Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian. United States: N. p., Web. doi:10.1103/PhysRevB.95.054111.
Paul, Arpita, Sun, Jianwei, Perdew, John P., & Waghmare, Umesh V.. Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian. United States. doi:10.1103/PhysRevB.95.054111.
Paul, Arpita, Sun, Jianwei, Perdew, John P., and Waghmare, Umesh V.. 2017. "Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian". United States. doi:10.1103/PhysRevB.95.054111.
@article{osti_1344003,
title = {Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian},
author = {Paul, Arpita and Sun, Jianwei and Perdew, John P. and Waghmare, Umesh V.},
abstractNote = {},
doi = {10.1103/PhysRevB.95.054111},
journal = {Physical Review B},
number = 5,
volume = 95,
place = {United States},
year = {2017},
month = {2}
}

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

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

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

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

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