2012
DOI: 10.1109/tmag.2011.2172930
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Nitrogen Vacancy and Magnetic Property in Cu-Doped AlN From First-Principles Calculations

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Cited by 5 publications
(1 citation statement)
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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%
“…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%