Atomic and electronic structures of ZnO Divacancy in hexagonal ZnO
- Authors
- Shin, Eun-Ha; Kim, Hanchul
- Issue Date
- Mar-2014
- Publisher
- KOREAN PHYSICAL SOC
- Keywords
- ZnO; Divacancy; Magnetism; Electronic structure
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.64, no.4, pp 543 - 546
- Pages
- 4
- Journal Title
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY
- Volume
- 64
- Number
- 4
- Start Page
- 543
- End Page
- 546
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/10994
- DOI
- 10.3938/jkps.64.543
- ISSN
- 0374-4884
1976-8524
- Abstract
- We report density functional theory calculations for the bulk ZnO divacancy in hexagonal ZnO and compare the results with the monatomic bulk vacancies. We find that the ZnO divacancy could be viewed as a tightly-bound state of a doubly-negative Zn vacancy and the doubly-positive O vacancy from the structural and the electronic points of view. The singly-positive ZnO divacancy is found to carry a magnetic moment of 1A mu (B) , but it can only be stabilized in very high p-type samples. Otherwise, the non-magnetic neutral divacancy is stable. These results suggest that the ZnO divacancies in the bulk region cannot play a significant role in stabilizing the recently-observed ferromagnetism in ZnO nanoparticles.
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