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First principles calculation of charged vacancy diffusion in nickel oxide

Sun, Hanju (2016) First principles calculation of charged vacancy diffusion in nickel oxide. Master's Thesis, University of Pittsburgh. (Unpublished)

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We studied the diffusion of charged vacancies in nickel oxide (NiO) crystal using the first-principles calculation method. We determined the formation energy and migration energy of vacancies with various charge states in NiO. Detailed diffusion paths on atomic scale of various charged vacancies in NiO crystal were investigated. Further analysis about physical origin of charge-dependent vacancy diffusion has been done. Our results reveal that the number of electrons occupying defect level and defect level shift have an important impact on migration energy of the vacancy, especially for charged O vacancies in intrinsic NiO crystal.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Sun, Hanjuhas121@pitt.eduHAS1210000-0002-4992-5990
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairWang, Guofengguw8@pitt.eduGUW8
Committee MemberMao, Scott Xsxm2@pitt.eduSXM2
Committee MemberLee, Sangyeopsylee@pitt.eduSYLEE
Date: 15 June 2016
Date Type: Publication
Defense Date: 25 March 2016
Approval Date: 15 June 2016
Submission Date: 27 March 2016
Access Restriction: 3 year -- Restrict access to University of Pittsburgh for a period of 3 years.
Number of Pages: 44
Institution: University of Pittsburgh
Schools and Programs: Swanson School of Engineering > Materials Science and Engineering
Degree: MS - Master of Science
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: NiO; Vacancy; Diffusion; First-principles
Date Deposited: 15 Jun 2016 14:55
Last Modified: 15 Jun 2019 05:15


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