Sun, Hanju
(2016)
First principles calculation of charged vacancy diffusion in nickel oxide.
Master's Thesis, University of Pittsburgh.
(Unpublished)
Abstract
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Unpublished |
| Creators/Authors: |
|
| ETD Committee: |
|
| 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 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/27315 |
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