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Title: Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory

Authors:
; ; ; ; ;
Publication Date:
Grant/Contract Number:
FG02-07ER46433; FG02-13ER46959
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 4; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1432736

Balachandran, Prasanna V., Emery, Antoine A., Gubernatis, James E., Lookman, Turab, Wolverton, Chris, and Zunger, Alex. Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory. United States: N. p., Web. doi:10.1103/PhysRevMaterials.2.043802.
Balachandran, Prasanna V., Emery, Antoine A., Gubernatis, James E., Lookman, Turab, Wolverton, Chris, & Zunger, Alex. Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory. United States. doi:10.1103/PhysRevMaterials.2.043802.
Balachandran, Prasanna V., Emery, Antoine A., Gubernatis, James E., Lookman, Turab, Wolverton, Chris, and Zunger, Alex. 2018. "Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory". United States. doi:10.1103/PhysRevMaterials.2.043802.
@article{osti_1432736,
title = {Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory},
author = {Balachandran, Prasanna V. and Emery, Antoine A. and Gubernatis, James E. and Lookman, Turab and Wolverton, Chris and Zunger, Alex},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.043802},
journal = {Physical Review Materials},
number = 4,
volume = 2,
place = {United States},
year = {2018},
month = {4}
}

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

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

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

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

Chemical Structures and Performance of Perovskite Oxides
journal, July 2001
  • Pena, M.; Fierro, J.
  • Chemical Reviews, Vol. 101, Issue 7, p. 1981-2018
  • DOI: 10.1021/cr980129f

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

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Random Forests
journal, January 2001