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The nature of the hole states in Li doped NiO

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


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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.

Item Type: Article
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
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
Funding Information:
FunderGrant number
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
URI: http://eprints.whiterose.ac.uk/id/eprint/73424

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