Journal
SCRIPTA MATERIALIA
Volume 61, Issue 5, Pages 477-480Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2009.05.002
Keywords
Nickel-doped Ga2O3; Magnetic properties; First-principles; Electronic structure
Categories
Funding
- Natural Science Foundation of Hunan Province, China [07JJ3114, 07JJ107]
- National Natural Science Foundation of China [90606001, 50602014]
- National Key Basic Research Program of China [2007CB310500]
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Based on first-principles spin-polarized density functional theory calculations, the electronic structures and magnetic interactions of Ni-doped beta-Ga2O3 are investigated. Calculations predict that the spin-polarized state, with a magnetic moment of about 1.0 or 3.0 mu(B) per Ni-dopant when one Ni atom substitutes the octahedral or tetrahedral site, is more favorable in energy than that of non-spin polarized state. Ferromagnetic state, with an ordering temperature above room-temperature, is most stable for the structure in which one Ni substitutes the octahedral site. Crown Copyright (C) 2009 Published by Elsevier Ltd. on behalf of Acta Materialia Inc. All rights reserved.
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