First-principles study on the preferential sites of Cr in Co7W6
The preferential sites of Cr in the μ -Co _7 W _6 phase and its influence on electronic properties were studied by first-principles calculations based on density functional theory. The calculation results of the formation energy and defect formation energy show that the stability of the system is en...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/aca5ef |
| _version_ | 1827868607382552576 |
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| author | Manxiu Zhao Haidong Huang Taotao Tang Xiaobo Li |
| author_facet | Manxiu Zhao Haidong Huang Taotao Tang Xiaobo Li |
| author_sort | Manxiu Zhao |
| collection | DOAJ |
| description | The preferential sites of Cr in the μ -Co _7 W _6 phase and its influence on electronic properties were studied by first-principles calculations based on density functional theory. The calculation results of the formation energy and defect formation energy show that the stability of the system is enhanced when Cr occupies the Co site, which indicates that Cr tends to occupy the Co site of the system. By calculating the density of states, the Hamilton population of crystal orbital, the electron location function and the Bader charge distribution, the reason why Cr preferentially occupied the Co sites is further explained. This is primarily owing to the hybridization of the d-d orbitals of the Cr atom to its adjacent atoms. |
| first_indexed | 2024-03-12T15:34:51Z |
| format | Article |
| id | doaj.art-e1657286a1a642688465e135318cf55d |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:34:51Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-e1657286a1a642688465e135318cf55d2023-08-09T16:18:49ZengIOP PublishingMaterials Research Express2053-15912023-01-0110303650210.1088/2053-1591/aca5efFirst-principles study on the preferential sites of Cr in Co7W6Manxiu Zhao0https://orcid.org/0000-0002-4084-7682Haidong Huang1Taotao Tang2Xiaobo Li3School of Materials Science and Engineering, Xiangtan University , Xiangtan 411105, People’s Republic of China; Key Laboratory of Materials Design and Preparation Technology of Hunan Province, Xiangtan University , Xiangtan 411105, People’s Republic of ChinaSchool of Materials Science and Engineering, Xiangtan University , Xiangtan 411105, People’s Republic of China; Key Laboratory of Materials Design and Preparation Technology of Hunan Province, Xiangtan University , Xiangtan 411105, People’s Republic of ChinaSchool of Materials Science and Engineering, Xiangtan University , Xiangtan 411105, People’s Republic of China; Key Laboratory of Materials Design and Preparation Technology of Hunan Province, Xiangtan University , Xiangtan 411105, People’s Republic of ChinaSchool of Materials Science and Engineering, Xiangtan University , Xiangtan 411105, People’s Republic of China; Key Laboratory of Materials Design and Preparation Technology of Hunan Province, Xiangtan University , Xiangtan 411105, People’s Republic of ChinaThe preferential sites of Cr in the μ -Co _7 W _6 phase and its influence on electronic properties were studied by first-principles calculations based on density functional theory. The calculation results of the formation energy and defect formation energy show that the stability of the system is enhanced when Cr occupies the Co site, which indicates that Cr tends to occupy the Co site of the system. By calculating the density of states, the Hamilton population of crystal orbital, the electron location function and the Bader charge distribution, the reason why Cr preferentially occupied the Co sites is further explained. This is primarily owing to the hybridization of the d-d orbitals of the Cr atom to its adjacent atoms.https://doi.org/10.1088/2053-1591/aca5efsite occupancyμ-Co7W6 phasefirst-principleelectronic properties |
| spellingShingle | Manxiu Zhao Haidong Huang Taotao Tang Xiaobo Li First-principles study on the preferential sites of Cr in Co7W6 Materials Research Express site occupancy μ-Co7W6 phase first-principle electronic properties |
| title | First-principles study on the preferential sites of Cr in Co7W6 |
| title_full | First-principles study on the preferential sites of Cr in Co7W6 |
| title_fullStr | First-principles study on the preferential sites of Cr in Co7W6 |
| title_full_unstemmed | First-principles study on the preferential sites of Cr in Co7W6 |
| title_short | First-principles study on the preferential sites of Cr in Co7W6 |
| title_sort | first principles study on the preferential sites of cr in co7w6 |
| topic | site occupancy μ-Co7W6 phase first-principle electronic properties |
| url | https://doi.org/10.1088/2053-1591/aca5ef |
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