Interaction and ordering of vacancy defects in NiO
Cited 34 times inCited 31 times in
- Interaction and ordering of vacancy defects in NiO
- Park, Sohee; Ahn, Hyo-Shin; Lee, Choong-Ki; Kim, Hanchul; Jin, Hosub; Lee, Hyo-Sug; Seo, Sunae; Yu, Jaejun; Han, Seungwu
- INITIO MOLECULAR-DYNAMICS; ELECTRONIC-STRUCTURE; AB-INITIO; OPTICAL-PROPERTIES; BAND THEORY; COO; TRANSITION; EXCHANGE; FILMS; STM
- Issue Date
- AMER PHYSICAL SOC
- PHYSICAL REVIEW B, v.77, no., pp.134103 -
- 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.
- ; Go to Link
- Appears in Collections:
- SNS_Journal Papers
- Files in This Item:
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.