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Title: Polaronic structure of excess electrons and holes for a series of bulk iron oxides

Abstract

With the use of a gap-optimized hybrid functional and large supercells, it is found that while the electron hole polaron generally localises onto a single iron site, the electron polaron localises across two iron sites of the same spin layer.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]
  1. Department of Physics and Astronomy, University College London, London WC1E 6BT, UK
  2. Pacific Northwest National Laboratory, Richland, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1601323
Resource Type:
Published Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
[Journal Name: Physical Chemistry Chemical Physics. PCCP (Print)]; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Ahart, Christian S., Blumberger, Jochen, and Rosso, Kevin M. Polaronic structure of excess electrons and holes for a series of bulk iron oxides. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CP06482F.
Ahart, Christian S., Blumberger, Jochen, & Rosso, Kevin M. Polaronic structure of excess electrons and holes for a series of bulk iron oxides. United Kingdom. doi:10.1039/C9CP06482F.
Ahart, Christian S., Blumberger, Jochen, and Rosso, Kevin M. Wed . "Polaronic structure of excess electrons and holes for a series of bulk iron oxides". United Kingdom. doi:10.1039/C9CP06482F.
@article{osti_1601323,
title = {Polaronic structure of excess electrons and holes for a series of bulk iron oxides},
author = {Ahart, Christian S. and Blumberger, Jochen and Rosso, Kevin M.},
abstractNote = {With the use of a gap-optimized hybrid functional and large supercells, it is found that while the electron hole polaron generally localises onto a single iron site, the electron polaron localises across two iron sites of the same spin layer.},
doi = {10.1039/C9CP06482F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CP06482F

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