skip to main content

DOE PAGESDOE PAGES

Title: Redox properties of birnessite from a defect perspective

Authors:
; ; ; ; ; ; ; ORCiD logo ;
Publication Date:
Grant/Contract Number:
SC0012575; AC02-05CH11231
Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 114 Journal Issue: 36; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1375816

Peng, Haowei, McKendry, Ian G., Ding, Ran, Thenuwara, Akila C., Kang, Qing, Shumlas, Samantha L., Strongin, Daniel R., Zdilla, Michael J., and Perdew, John P.. Redox properties of birnessite from a defect perspective. United States: N. p., Web. doi:10.1073/pnas.1706836114.
Peng, Haowei, McKendry, Ian G., Ding, Ran, Thenuwara, Akila C., Kang, Qing, Shumlas, Samantha L., Strongin, Daniel R., Zdilla, Michael J., & Perdew, John P.. Redox properties of birnessite from a defect perspective. United States. doi:10.1073/pnas.1706836114.
Peng, Haowei, McKendry, Ian G., Ding, Ran, Thenuwara, Akila C., Kang, Qing, Shumlas, Samantha L., Strongin, Daniel R., Zdilla, Michael J., and Perdew, John P.. 2017. "Redox properties of birnessite from a defect perspective". United States. doi:10.1073/pnas.1706836114.
@article{osti_1375816,
title = {Redox properties of birnessite from a defect perspective},
author = {Peng, Haowei and McKendry, Ian G. and Ding, Ran and Thenuwara, Akila C. and Kang, Qing and Shumlas, Samantha L. and Strongin, Daniel R. and Zdilla, Michael J. and Perdew, John P.},
abstractNote = {},
doi = {10.1073/pnas.1706836114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 36,
volume = 114,
place = {United States},
year = {2017},
month = {8}
}

Works referenced in this record:

Projector augmented-wave method
journal, December 1994

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

Ab initio molecular-dynamics simulation of the liquid-metal�amorphous-semiconductor transition in germanium
journal, May 1994

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

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008