Engineering Ferromagnetism in Wide Bandgap w-AlN for Spintronic Applications: Insights from DFT Calculations
Abstract
Spintronics drives the search for functional materials, pursuing room-temperature dilute magnetic semiconductors to realize practical, energy-efficient devices. This paper presents a theoretical investigation into the magnetic properties of w-AlN doped with Cr, Ru, and Rh atoms, using spin-polarized density functional theory calculations with supercell models. Calculations of point-defect formation energies as a function of the Fermi level predict that Cr4+, Ru4+, and Rh3+ are the most favorable charge states substituting Al in w-AlN. With these preferred charge states, Cr-doped AlN is stable in the ferromagnetic state, preferable for spintronic devices, across a wide concentration range (1.85 to 16.67% of Al). Conversely, Ru- and Rh-doped AlN are unstable in the ferromagnetic state relative to the antiferromagnetic state. Further investigation into the electronic density of states reveals a fascinating evolution: for Cr concentrations below 5.56%, the Fermi level resides within the band gap directly above the valence band maximum, keeping the system insulating. It transitions to a high-spin half-metallic state between 7.40% and 12.96%, and finally transforms into a normal metal at 16.67% Cr. This behavior is absent in the DOS of the antiferromagnetic model of Ru- and Rh-doped systems, where insulating and metallic behaviors instead appear non-sequentially with varying concentrations.
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BibTeX
@misc{ravi2026engineering,
title = {{Engineering Ferromagnetism in Wide Bandgap w-AlN for Spintronic Applications: Insights from DFT Calculations}},
author = {Chinnappan Ravi},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.30815},
eprint = {2609.30815},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.30815},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Engineering Ferromagnetism in Wide Bandgap w-AlN for Spintronic Applications: Insights from DFT Calculations
AU - Chinnappan Ravi
PY - 2026
DA - 2026/09/25
PB - arXiv
DO - 10.48550/arxiv.2609.30815
UR - https://arxiv.org/abs/2609.30815
AB - Spintronics drives the search for functional materials, pursuing room-temperature dilute magnetic semiconductors to realize practical, energy-efficient devices. This paper presents a theoretical investigation into the magnetic properties of w-AlN doped with Cr, Ru, and Rh atoms, using spin-polarized density functional theory calculations with supercell models. Calculations of point-defect formation energies as a function of the Fermi level predict that Cr4+, Ru4+, and Rh3+ are the most favorable charge states substituting Al in w-AlN. With these preferred charge states, Cr-doped AlN is stable in the ferromagnetic state, preferable for spintronic devices, across a wide concentration range (1.85 to 16.67% of Al). Conversely, Ru- and Rh-doped AlN are unstable in the ferromagnetic state relative to the antiferromagnetic state. Further investigation into the electronic density of states reveals a fascinating evolution: for Cr concentrations below 5.56%, the Fermi level resides within the band gap directly above the valence band maximum, keeping the system insulating. It transitions to a high-spin half-metallic state between 7.40% and 12.96%, and finally transforms into a normal metal at 16.67% Cr. This behavior is absent in the DOS of the antiferromagnetic model of Ru- and Rh-doped systems, where insulating and metallic behaviors instead appear non-sequentially with varying concentrations.
ER -