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

; ; ;
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:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 3; 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
American Physical Society (APS)
Country of Publication:
United States
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

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., 2017. 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. Sat . "Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA". United States. doi:10.1103/PhysRevB.96.035143.
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},
issn = {2469-9950},
number = 3,
volume = 96,
place = {United States},
year = {2017},
month = {7}

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