Nitrogen Vacancy and Magnetic Property in Cu-Doped AlN From First-Principles Calculations

Kang, Bong Su; Lee, Jae-Kwang; Chae, Kwang-Pyo; Kim, Kyeong-Sub; Zhang, Ying-De; Yu, Seong-Cho; Oh, Suhk Kun

doi:10.1109/tmag.2011.2172930

Cited by 5 publications

(1 citation statement)

References 23 publications

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“…The 72-atom 3×3×2 AlN supercell with one Al atom substituted by a Cu atom is built for low Cu concentrations in our samples, which is a large supercell in contrast to that used in other studies. [15,16,24,25] After fully relaxed calculation, the corresponding a and c are slightly changed by 0.002 Å and 0.003 Å, respectively. The spin-polarization energy (the energy difference between the spin-polarized and spin-unpolarized states) of this supercell is 387 meV, suggesting that the spin-polarized state is stable well above RT.…”

Section: Resultsmentioning

confidence: 99%

Room-temperature ferromagnetism with high magnetic moment in Cu-doped AlN single crystal whiskers

Jiang¹,

Liu²,

Si-Bin³

et al. 2015

Chinese Phys. B

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Ferromagnetism is investigated in high-quality Cu-doped AlN single crystal whiskers. The whiskers exhibit room-temperature ferromagnetism with a magnetic moment close to the results from first-principles calculations. High crystallinity and low Cu concentrations are found to be indispensable for high magnetic moments. The difference between the experimental and theoretical moment values is explored in terms of the influence of nitrogen vacancies. The calculated results demonstrate that nitrogen vacancies can reduce the magnetic moments of Cu atom.

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Section: Resultsmentioning

confidence: 99%