Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAl
Here, we present results of a computational study of electronic, magnetic, and structural properties of FeVTaAl and FeCrZrAl, quaternary Heusler alloys that have been recently reported to exhibit spin-gapless semiconducting behavior. Our calculations indicate that these materials may crystallize in...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2025-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/9.0000855 |
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| author | Caden Sadler Samuel Smith Nhat Phat Nguyen Brandon Schmidt Parashu Kharel Paul M. Shand Pavel V. Lukashev |
| author_facet | Caden Sadler Samuel Smith Nhat Phat Nguyen Brandon Schmidt Parashu Kharel Paul M. Shand Pavel V. Lukashev |
| author_sort | Caden Sadler |
| collection | DOAJ |
| description | Here, we present results of a computational study of electronic, magnetic, and structural properties of FeVTaAl and FeCrZrAl, quaternary Heusler alloys that have been recently reported to exhibit spin-gapless semiconducting behavior. Our calculations indicate that these materials may crystallize in regular Heusler cubic structure, which has a significantly lower energy than the inverted Heusler cubic phase. Both FeVTaAl and FeCrZrAl exhibit ferromagnetic alignment, with an integer magnetic moment per unit cell at equilibrium lattice constant. Band structure analysis reveals that while both FeVTaAl and FeCrZrAl indeed exhibit nearly spin-gapless semiconducting electronic structure at their optimal lattice parameters, FeVTaAl is a 100% spin-polarized semimetal, while FeCrZrAl is a magnetic semiconductor. Our calculations indicate that expansion of the unit cell volume retains 100% spin-polarization of both compounds. In particular, both FeVTaAl and FeCrZrAl are 100% spin-polarized magnetic semiconductors at the largest considered lattice constant. At the same time, at smaller lattice parameters, both compounds exhibit a more complex electronic structure, somewhat resembling half-metallic properties. Thus, both of these alloys may be potentially useful for practical applications in spin-based electronics, but their electronic structure is very sensitive to the external pressure. We hope that these results will stimulate experimental efforts to synthesize these materials. |
| format | Article |
| id | doaj-art-5b2b1e13fa7b4e4487b178ea415f8d99 |
| institution | DOAJ |
| issn | 2158-3226 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | AIP Publishing LLC |
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| spelling | doaj-art-5b2b1e13fa7b4e4487b178ea415f8d992025-08-20T03:03:07ZengAIP Publishing LLCAIP Advances2158-32262025-03-01153035034035034-510.1063/9.0000855Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAlCaden Sadler0Samuel Smith1Nhat Phat Nguyen2Brandon Schmidt3Parashu Kharel4Paul M. Shand5Pavel V. Lukashev6Department of Physics, University of Northern Iowa, Cedar Falls, Iowa 50614, USACedar Falls High School, Cedar Falls, Iowa 50613, USADepartment of Physics, University of Northern Iowa, Cedar Falls, Iowa 50614, USADepartment of Physics, University of Northern Iowa, Cedar Falls, Iowa 50614, USADepartment of Chemistry, Biochemistry and Physics, South Dakota State University, Brookings, South Dakota 57007, USADepartment of Physics, University of Northern Iowa, Cedar Falls, Iowa 50614, USADepartment of Physics, University of Northern Iowa, Cedar Falls, Iowa 50614, USAHere, we present results of a computational study of electronic, magnetic, and structural properties of FeVTaAl and FeCrZrAl, quaternary Heusler alloys that have been recently reported to exhibit spin-gapless semiconducting behavior. Our calculations indicate that these materials may crystallize in regular Heusler cubic structure, which has a significantly lower energy than the inverted Heusler cubic phase. Both FeVTaAl and FeCrZrAl exhibit ferromagnetic alignment, with an integer magnetic moment per unit cell at equilibrium lattice constant. Band structure analysis reveals that while both FeVTaAl and FeCrZrAl indeed exhibit nearly spin-gapless semiconducting electronic structure at their optimal lattice parameters, FeVTaAl is a 100% spin-polarized semimetal, while FeCrZrAl is a magnetic semiconductor. Our calculations indicate that expansion of the unit cell volume retains 100% spin-polarization of both compounds. In particular, both FeVTaAl and FeCrZrAl are 100% spin-polarized magnetic semiconductors at the largest considered lattice constant. At the same time, at smaller lattice parameters, both compounds exhibit a more complex electronic structure, somewhat resembling half-metallic properties. Thus, both of these alloys may be potentially useful for practical applications in spin-based electronics, but their electronic structure is very sensitive to the external pressure. We hope that these results will stimulate experimental efforts to synthesize these materials.http://dx.doi.org/10.1063/9.0000855 |
| spellingShingle | Caden Sadler Samuel Smith Nhat Phat Nguyen Brandon Schmidt Parashu Kharel Paul M. Shand Pavel V. Lukashev Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAl AIP Advances |
| title | Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAl |
| title_full | Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAl |
| title_fullStr | Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAl |
| title_full_unstemmed | Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAl |
| title_short | Electronic and magnetic properties of nearly spin-gapless semiconducting FeVTaAl and FeCrZrAl |
| title_sort | electronic and magnetic properties of nearly spin gapless semiconducting fevtaal and fecrzral |
| url | http://dx.doi.org/10.1063/9.0000855 |
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