Interaction and ordering of vacancy defects in NiO

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Title
Interaction and ordering of vacancy defects in NiO
Author
Park, SoheeAhn, Hyo-ShinLee, Choong-KiKim, HanchulJin, HosubLee, Hyo-SugSeo, SunaeYu, JaejunHan, Seungwu
Keywords
INITIO MOLECULAR-DYNAMICS; ELECTRONIC-STRUCTURE; AB-INITIO; OPTICAL-PROPERTIES; BAND THEORY; COO; TRANSITION; EXCHANGE; FILMS; STM
Issue Date
2008-04
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.77, no., pp.134103 -
Abstract
By using a first-principles method employing the local density approximation plus Hubbard parameter approach, we study point defects in NiO and interactions between them. The defect states associated with nickel or oxygen vacancies are identified within the energy gap. It is found that nickel vacancies introduce shallow levels in the density of states for the spin direction opposite to that of the removed Ni atom, while the oxygen vacancy creates more localized in-gap states. The interaction profiles between vacancies indicate that specific defect arrangements are strongly favored for both nickel and oxygen vacancies. In the case of nickel vacancies, defect ordering in a simple-cubic style is found to be most stable, leading to a half-metallic behavior. The ionized oxygen vacancies also show a tendency toward clustering, more strongly than neutral pairs. The microscopic origin of vacancy clustering is understood based on overlap integrals between defect states. © 2008 The American Physical Society.
URI
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DOI
10.1103/PhysRevB.77.134103
ISSN
1098-0121
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SNS_Journal Papers
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