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Title: First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)

Authors:
ORCiD logo [1] ;  [2]
  1. School of Chemical Engineering University of Ulsan Ulsan Korea, School of Chemical and Biomolecular Engineering Georgia Institute of Technology Atlanta Georgia
  2. School of Chemical and Biomolecular Engineering Georgia Institute of Technology Atlanta Georgia
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Name: Journal of the American Ceramic Society Journal Volume: 100 Journal Issue: 7; Journal ID: ISSN 0002-7820
Publisher:
Wiley-Blackwell
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1401295

Kang, Sung Gu, and Sholl, David S. First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs). United States: N. p., Web. doi:10.1111/jace.14839.
Kang, Sung Gu, & Sholl, David S. First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs). United States. doi:10.1111/jace.14839.
Kang, Sung Gu, and Sholl, David S. 2017. "First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)". United States. doi:10.1111/jace.14839.
@article{osti_1401295,
title = {First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)},
author = {Kang, Sung Gu and Sholl, David S.},
abstractNote = {},
doi = {10.1111/jace.14839},
journal = {Journal of the American Ceramic Society},
number = 7,
volume = 100,
place = {United States},
year = {2017},
month = {4}
}

Works referenced in this record:

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Special points for Brillouin-zone integrations
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  • Monkhorst, Hendrik J.; Pack, James D.
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  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Ab initiomolecular dynamics for liquid metals
journal, January 1993