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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.12803 |
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| _version_ | 1866909801636691968 |
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| author | Bouteldja, N. Hacini, N. Ouadha, I. Rached, H. |
| author_facet | Bouteldja, N. Hacini, N. Ouadha, I. Rached, H. |
| contents | The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate X$_2$MnGa (X = Ti, Ir) alloys, which stabilize in the ferromagnetic L2$_1$-type structure with strong thermodynamic stability. Electronic structure calculations reveal contrasting behaviors: Ti$_2$MnGa transitions from a metallic L2$_1$-type phase to a spin gapless semiconductor (SGS) in the XA-type, while Ir$_2$MnGa exhibits gapless half-metallicity behavior in the L2$_1$-type but becomes half-metallic in the XA-type. The magnetic properties are governed by spd hybridization between Mn-3$d$ and X-$d$/Ga-$p$ states, which stabilizes ferromagnetism and tailors electronic states near the Fermi level. The Hubbard $U$ correction proves essential for accurately describing the correlated Mn-3$d$ electrons. These alloys combine structural stability with tunable electronic and magnetic properties, offering a promising platform for spin-polarized transport in next-generation spintronic devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_12803 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Beyond conventional half-metals: gapless states and spin gapless semiconducting behavior in X$_2$MnGa (X = Ti, Ir) Heusler compounds Bouteldja, N. Hacini, N. Ouadha, I. Rached, H. Materials Science The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate X$_2$MnGa (X = Ti, Ir) alloys, which stabilize in the ferromagnetic L2$_1$-type structure with strong thermodynamic stability. Electronic structure calculations reveal contrasting behaviors: Ti$_2$MnGa transitions from a metallic L2$_1$-type phase to a spin gapless semiconductor (SGS) in the XA-type, while Ir$_2$MnGa exhibits gapless half-metallicity behavior in the L2$_1$-type but becomes half-metallic in the XA-type. The magnetic properties are governed by spd hybridization between Mn-3$d$ and X-$d$/Ga-$p$ states, which stabilizes ferromagnetism and tailors electronic states near the Fermi level. The Hubbard $U$ correction proves essential for accurately describing the correlated Mn-3$d$ electrons. These alloys combine structural stability with tunable electronic and magnetic properties, offering a promising platform for spin-polarized transport in next-generation spintronic devices. |
| title | Beyond conventional half-metals: gapless states and spin gapless semiconducting behavior in X$_2$MnGa (X = Ti, Ir) Heusler compounds |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.12803 |