White Rose University Consortium logo
University of Leeds logo University of Sheffield logo York University logo

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

Full text available as:
[img]
Preview
Text
WRRO_73424.pdf

Download (382Kb)

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.

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
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
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

Actions (login required)

View Item View Item