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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:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388089
DOE Contract Number:  
SC0012575
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 5; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)

Citation Formats

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., 2017. 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. Wed . "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_1388089,
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},
issn = {2469-9950},
number = 5,
volume = 95,
place = {United States},
year = {2017},
month = {2}
}

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