Half-metallic magnetism in Ti3Co5-xFexB2
Bulk alloys and thin films of Fe-substituted Ti3Co5B2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2017-05-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4976302 |
| _version_ | 1811265496461344768 |
|---|---|
| author | Rohit Pathak Imran Ahamed W. Y. Zhang Shah Vallopilly D. J. Sellmyer Ralph Skomski Arti Kashyap |
| author_facet | Rohit Pathak Imran Ahamed W. Y. Zhang Shah Vallopilly D. J. Sellmyer Ralph Skomski Arti Kashyap |
| author_sort | Rohit Pathak |
| collection | DOAJ |
| description | Bulk alloys and thin films of Fe-substituted Ti3Co5B2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti3Co5B2, Ti3Co4FeB2 and Ti3CoFe4B2, whereas Ti3Fe5B2 is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti3CoFe4B2, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti3Co5B2 may be linked to the emerging half-metallicity due to Fe substitution. |
| first_indexed | 2024-04-12T20:24:48Z |
| format | Article |
| id | doaj.art-28eada6f2b284e898cc5cd9760414c19 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-12T20:24:48Z |
| publishDate | 2017-05-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-28eada6f2b284e898cc5cd9760414c192022-12-22T03:17:54ZengAIP Publishing LLCAIP Advances2158-32262017-05-0175055713055713-610.1063/1.4976302224791ADVHalf-metallic magnetism in Ti3Co5-xFexB2Rohit Pathak0Imran Ahamed1W. Y. Zhang2Shah Vallopilly3D. J. Sellmyer4Ralph Skomski5Arti Kashyap6School of Basic Sciences, Indian Institute of Technology, Mandi 175001, Himachal Pradesh, IndiaSchool of Basic Sciences, Indian Institute of Technology, Mandi 175001, Himachal Pradesh, IndiaNebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USANebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USANebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USANebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USASchool of Basic Sciences, Indian Institute of Technology, Mandi 175001, Himachal Pradesh, IndiaBulk alloys and thin films of Fe-substituted Ti3Co5B2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti3Co5B2, Ti3Co4FeB2 and Ti3CoFe4B2, whereas Ti3Fe5B2 is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti3CoFe4B2, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti3Co5B2 may be linked to the emerging half-metallicity due to Fe substitution.http://dx.doi.org/10.1063/1.4976302 |
| spellingShingle | Rohit Pathak Imran Ahamed W. Y. Zhang Shah Vallopilly D. J. Sellmyer Ralph Skomski Arti Kashyap Half-metallic magnetism in Ti3Co5-xFexB2 AIP Advances |
| title | Half-metallic magnetism in Ti3Co5-xFexB2 |
| title_full | Half-metallic magnetism in Ti3Co5-xFexB2 |
| title_fullStr | Half-metallic magnetism in Ti3Co5-xFexB2 |
| title_full_unstemmed | Half-metallic magnetism in Ti3Co5-xFexB2 |
| title_short | Half-metallic magnetism in Ti3Co5-xFexB2 |
| title_sort | half metallic magnetism in ti3co5 xfexb2 |
| url | http://dx.doi.org/10.1063/1.4976302 |
| work_keys_str_mv | AT rohitpathak halfmetallicmagnetisminti3co5xfexb2 AT imranahamed halfmetallicmagnetisminti3co5xfexb2 AT wyzhang halfmetallicmagnetisminti3co5xfexb2 AT shahvallopilly halfmetallicmagnetisminti3co5xfexb2 AT djsellmyer halfmetallicmagnetisminti3co5xfexb2 AT ralphskomski halfmetallicmagnetisminti3co5xfexb2 AT artikashyap halfmetallicmagnetisminti3co5xfexb2 |