Electronic structure of wurtzite MgO
Wurtzite MgO is not a stable structure as a single crystal, but it can be kept in some the special compound system, like ZnMgO. The band structure of wurtzite MgO is already researched in the compound structure with ab initial pseudopotential method based on density function, full-potential linea...
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| Format: | Thesis-Master by Coursework |
| Language: | English |
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Nanyang Technological University
2022
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| Online Access: | https://hdl.handle.net/10356/159067 |
| _version_ | 1826128891916320768 |
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| author | Jiao, Liuqing |
| author2 | Fan Weijun |
| author_facet | Fan Weijun Jiao, Liuqing |
| author_sort | Jiao, Liuqing |
| collection | NTU |
| description | Wurtzite MgO is not a stable structure as a single crystal, but it can be kept in some
the special compound system, like ZnMgO. The band structure of wurtzite MgO is already
researched in the compound structure with ab initial pseudopotential method based on
density function, full-potential linearized muffin-tin orbital method, and firs-principle
density functional calculation.
Nevertheless, there is no empirical pseudopotential result of the wurtzite MgO band
structure, so in this thesis, the band of wurtzite MgO is calculated by this method. The
wurtzite MgO band is plotted under different lattice constant ratios. One is the ideal
wurtzite MgO in the epitaxy layer on wurtzite ZnO, the other is the non-ideal MgO
appearing in ZnMgO alloy when the component of Mg locates in a certain range.
For getting a better band structure, it is critical to find out the accurate form factors
of the two structures. With the help of a model giving an initial estimation, the suitable
form factors are finally found after many times of adjustment. In the end, energy gap
and effective mass are extracted from both band plots and these data are compared
with those generated by other methods. Otherwise, the data of rock salt MgO——the
most stable form of MgO, is also introduced to have a comparison with these structures. |
| first_indexed | 2024-10-01T07:32:16Z |
| format | Thesis-Master by Coursework |
| id | ntu-10356/159067 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:32:16Z |
| publishDate | 2022 |
| publisher | Nanyang Technological University |
| record_format | dspace |
| spelling | ntu-10356/1590672022-05-27T07:33:07Z Electronic structure of wurtzite MgO Jiao, Liuqing Fan Weijun School of Electrical and Electronic Engineering EWJFan@ntu.edu.sg Engineering::Electrical and electronic engineering Wurtzite MgO is not a stable structure as a single crystal, but it can be kept in some the special compound system, like ZnMgO. The band structure of wurtzite MgO is already researched in the compound structure with ab initial pseudopotential method based on density function, full-potential linearized muffin-tin orbital method, and firs-principle density functional calculation. Nevertheless, there is no empirical pseudopotential result of the wurtzite MgO band structure, so in this thesis, the band of wurtzite MgO is calculated by this method. The wurtzite MgO band is plotted under different lattice constant ratios. One is the ideal wurtzite MgO in the epitaxy layer on wurtzite ZnO, the other is the non-ideal MgO appearing in ZnMgO alloy when the component of Mg locates in a certain range. For getting a better band structure, it is critical to find out the accurate form factors of the two structures. With the help of a model giving an initial estimation, the suitable form factors are finally found after many times of adjustment. In the end, energy gap and effective mass are extracted from both band plots and these data are compared with those generated by other methods. Otherwise, the data of rock salt MgO——the most stable form of MgO, is also introduced to have a comparison with these structures. Master of Science (Electronics) 2022-05-27T07:33:07Z 2022-05-27T07:33:07Z 2022 Thesis-Master by Coursework Jiao, L. (2022). Electronic structure of wurtzite MgO. Master's thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/159067 https://hdl.handle.net/10356/159067 en ISM-DISS-02659 application/pdf Nanyang Technological University |
| spellingShingle | Engineering::Electrical and electronic engineering Jiao, Liuqing Electronic structure of wurtzite MgO |
| title | Electronic structure of wurtzite MgO |
| title_full | Electronic structure of wurtzite MgO |
| title_fullStr | Electronic structure of wurtzite MgO |
| title_full_unstemmed | Electronic structure of wurtzite MgO |
| title_short | Electronic structure of wurtzite MgO |
| title_sort | electronic structure of wurtzite mgo |
| topic | Engineering::Electrical and electronic engineering |
| url | https://hdl.handle.net/10356/159067 |
| work_keys_str_mv | AT jiaoliuqing electronicstructureofwurtzitemgo |