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• W2792838171 abstract "Mn and Fe-doped GaN are widely studied prototype systems for hole-mediated magnetic semiconductors. The nature of the hole states around the Mn and Fe impurities, however, remains under debate. Our self-interaction corrected density-functional calculations show that the charge neutral $mathrm{Mn}{}^{0}$ and positively charged ${mathrm{Fe}}^{+}$ impurities have symmetry-broken ${d}^{5}+h$ ground states, in which the hole is trapped by one of the surrounding N atoms in a small polaron state. We further show that both systems also have a variety of other ${d}^{5}+h$ configurations, including symmetric, delocalized states, which may be stabilized by axial strain. This finding opens a pathway to promote long-range hole-mediated magnetic interactions by strain engineering and clarifies why highly strained thin-films samples often exhibit anomalous magnetic properties." @default.
• W2792838171 created "2018-03-29" @default.
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• W2792838171 date "2018-02-08" @default.
• W2792838171 modified "2023-10-18" @default.
• W2792838171 title "Control of hole localization in magnetic semiconductors by axial strain" @default.
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• W2792838171 doi "https://doi.org/10.1103/physrevmaterials.2.024402" @default.
• W2792838171 hasPublicationYear "2018" @default.
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