First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub>
Due to their magnetic and physical properties, rare earth magnetic borides have been applied to a variety of critical technologies. In particular, rare earth tetraborides are more abundant as frustrated antiferromagnets. Here, the atomic structures, magnetic structures, and electronic structures of...
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| Format: | Article |
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MDPI AG
2023-03-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/16/7/2627 |
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| author | Pengyan Tao Jiangjiang Ma Shujing Li Xiaohong Shao Baotian Wang |
| author_facet | Pengyan Tao Jiangjiang Ma Shujing Li Xiaohong Shao Baotian Wang |
| author_sort | Pengyan Tao |
| collection | DOAJ |
| description | Due to their magnetic and physical properties, rare earth magnetic borides have been applied to a variety of critical technologies. In particular, rare earth tetraborides are more abundant as frustrated antiferromagnets. Here, the atomic structures, magnetic structures, and electronic structures of NdB<sub>4</sub> have been studied by first-principle calculations. The ground state magnetic structure of NdB<sub>4</sub> is determined. Moreover, the small energy difference between different magnetic structures means that there may be more than one magnetic structure that coexist. One can glean from the electronic structure of the magnetic ground state that the d orbital of Nd is strongly hybridized with the <i>p</i> orbital of B, and the <i>f</i> electron of Nd is highly localized. The computational results reveal the complexity of the magnetic structure and provide a theoretical basis for studying the magnetic ground state of NdB<sub>4</sub>. |
| first_indexed | 2024-03-11T05:31:34Z |
| format | Article |
| id | doaj.art-33dca327b3f54fa3a493b4beb2246151 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-11T05:31:34Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-33dca327b3f54fa3a493b4beb22461512023-11-17T17:02:45ZengMDPI AGMaterials1996-19442023-03-01167262710.3390/ma16072627First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub>Pengyan Tao0Jiangjiang Ma1Shujing Li2Xiaohong Shao3Baotian Wang4College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, ChinaInstitute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, ChinaCollege of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, ChinaCollege of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, ChinaInstitute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, ChinaDue to their magnetic and physical properties, rare earth magnetic borides have been applied to a variety of critical technologies. In particular, rare earth tetraborides are more abundant as frustrated antiferromagnets. Here, the atomic structures, magnetic structures, and electronic structures of NdB<sub>4</sub> have been studied by first-principle calculations. The ground state magnetic structure of NdB<sub>4</sub> is determined. Moreover, the small energy difference between different magnetic structures means that there may be more than one magnetic structure that coexist. One can glean from the electronic structure of the magnetic ground state that the d orbital of Nd is strongly hybridized with the <i>p</i> orbital of B, and the <i>f</i> electron of Nd is highly localized. The computational results reveal the complexity of the magnetic structure and provide a theoretical basis for studying the magnetic ground state of NdB<sub>4</sub>.https://www.mdpi.com/1996-1944/16/7/2627non-collinear magnetismfirst-principles calculationmagnetic ground stateelectronic properties |
| spellingShingle | Pengyan Tao Jiangjiang Ma Shujing Li Xiaohong Shao Baotian Wang First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub> Materials non-collinear magnetism first-principles calculation magnetic ground state electronic properties |
| title | First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub> |
| title_full | First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub> |
| title_fullStr | First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub> |
| title_full_unstemmed | First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub> |
| title_short | First-Principles Study of the Magnetic and Electronic Structure of NdB<sub>4</sub> |
| title_sort | first principles study of the magnetic and electronic structure of ndb sub 4 sub |
| topic | non-collinear magnetism first-principles calculation magnetic ground state electronic properties |
| url | https://www.mdpi.com/1996-1944/16/7/2627 |
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