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Chen, H.R. and Harding, J.H. (2012) Nature of the hole states in Li-doped NiO. Physical Review B (PRB), 85 (11). pp. 115-127. ISSN 1098-0121
Abstract
We have performed density functional calculations on Li0.125Ni0.875O using both the HSE06 hybrid functional and the density functional theory (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
Authors/Creators: |
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Copyright, Publisher and Additional Information: | Copyright (2012) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. | ||||||
Keywords: | Ab initio density functional simulations Nickel oxide Hole states | ||||||
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: | 11 Jan 2013 13:28 | ||||||
Last Modified: | 08 Feb 2013 17:41 | ||||||
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 |
Available Versions of this Item
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Nature of the hole states in Li-doped NiO. (deposited 11 Jan 2013 12:50)
- Nature of the hole states in Li-doped NiO. (deposited 11 Jan 2013 13:28) [Currently Displayed]