The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation
The dependence of (EΓ6–EΓ8) on the lattice constants has been studied for four half- Heusler compounds. First principle simulation was carried out to calculate the electronic structure and the obtained results were compared among different compounds. It is found that the change of (EΓ6–EΓ8) with str...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2019
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| Online Access: | https://hdl.handle.net/10356/105027 http://hdl.handle.net/10220/49514 http://dx.doi.org/10.1016/j.cocom.2014.08.002 |
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| author | Li, C. Zhao, Y. F. Chi, B. Q. Gong, Y. Y. Sun, Chang Qing |
| author2 | School of Electrical and Electronic Engineering |
| author_facet | School of Electrical and Electronic Engineering Li, C. Zhao, Y. F. Chi, B. Q. Gong, Y. Y. Sun, Chang Qing |
| author_sort | Li, C. |
| collection | NTU |
| description | The dependence of (EΓ6–EΓ8) on the lattice constants has been studied for four half- Heusler compounds. First principle simulation was carried out to calculate the electronic structure and the obtained results were compared among different compounds. It is found that the change of (EΓ6–EΓ8) with strain exhibits opposite trend for III-VIII-V half- Heusler compounds and II-VIII-VI half- Heusler compounds. Moreover, for III-VIII-V half- Heusler compounds the valent orbital are usually fixed and the conduct orbital move away from Fermi level, whereas for II-VIII-VI half- Heusler compounds the conduct orbital tend to be fixed and the valent orbital move away from Fermi level as the lattice constant is reduced. The different trends of the variation of electronic structures are caused by the different extra-nuclear electrons of IIA and IIIB group elements which change their chemical bonding. |
| first_indexed | 2024-10-01T03:23:05Z |
| format | Journal Article |
| id | ntu-10356/105027 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T03:23:05Z |
| publishDate | 2019 |
| record_format | dspace |
| spelling | ntu-10356/1050272019-12-06T21:44:42Z The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation Li, C. Zhao, Y. F. Chi, B. Q. Gong, Y. Y. Sun, Chang Qing School of Electrical and Electronic Engineering Engineering::Electrical and electronic engineering Half-Heusler Compounds Topological Insulator The dependence of (EΓ6–EΓ8) on the lattice constants has been studied for four half- Heusler compounds. First principle simulation was carried out to calculate the electronic structure and the obtained results were compared among different compounds. It is found that the change of (EΓ6–EΓ8) with strain exhibits opposite trend for III-VIII-V half- Heusler compounds and II-VIII-VI half- Heusler compounds. Moreover, for III-VIII-V half- Heusler compounds the valent orbital are usually fixed and the conduct orbital move away from Fermi level, whereas for II-VIII-VI half- Heusler compounds the conduct orbital tend to be fixed and the valent orbital move away from Fermi level as the lattice constant is reduced. The different trends of the variation of electronic structures are caused by the different extra-nuclear electrons of IIA and IIIB group elements which change their chemical bonding. Published version 2019-08-02T01:21:35Z 2019-12-06T21:44:42Z 2019-08-02T01:21:35Z 2019-12-06T21:44:42Z 2014 Journal Article Li, C., Zhao, Y. F., Chi, B. Q., Gong, Y. Y., & Sun, C. Q. (2014). The effects of chemical bonding on the topological property of half- Heusler compounds: First principle calculation. Computational Condensed Matter, 1, 8-13. doi:10.1016/j.cocom.2014.08.002 2352-2143 https://hdl.handle.net/10356/105027 http://hdl.handle.net/10220/49514 http://dx.doi.org/10.1016/j.cocom.2014.08.002 en Computational Condensed Matter © 2014 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/3.0/). 6 p. application/pdf |
| spellingShingle | Engineering::Electrical and electronic engineering Half-Heusler Compounds Topological Insulator Li, C. Zhao, Y. F. Chi, B. Q. Gong, Y. Y. Sun, Chang Qing The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation |
| title | The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation |
| title_full | The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation |
| title_fullStr | The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation |
| title_full_unstemmed | The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation |
| title_short | The effects of chemical bonding on the topological property of half- Heusler compounds : first principle calculation |
| title_sort | effects of chemical bonding on the topological property of half heusler compounds first principle calculation |
| topic | Engineering::Electrical and electronic engineering Half-Heusler Compounds Topological Insulator |
| url | https://hdl.handle.net/10356/105027 http://hdl.handle.net/10220/49514 http://dx.doi.org/10.1016/j.cocom.2014.08.002 |
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