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
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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: |
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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: | https://doi.org/10.1103/PhysRevB.85.115127 |