Harding, John and Chen, Hungru (2012) The nature of the hole states in Li doped NiO. Physical Review B (PRB), 85 (11). p. 115127. ISSN 1098-0121
Abstract
We have performed density functional calculations on Li0.125Ni0.875O using both the HSE06 hybrid functional and the DFT+U method. Contrary to previous calculations, both methods show that the system is better described with the hole localized on the nickel ion (which is thus formally Ni3+) rather than in the oxygen valence band. We discuss the experimental results in the light of this finding and show that it is consistent with the available data.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2012 American Physical Society. This is an author produced version of a paper subsequently published in Physical Review B. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Li-doped NiO, ab initio simulation, transition metal oxides absorption, magnetic behaviour |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number EPSRC EP/G005001/1 EPSRC EP/F067496 |
Depositing User: | Professor John Harding |
Date Deposited: | 13 Jun 2012 08:40 |
Last Modified: | 08 Feb 2013 17:39 |
Published Version: | http://dx.doi.org/10.1103/PhysRevB.85.115127 |
Status: | Published |
Publisher: | American Physical Society |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.85.115127 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:73424 |