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Control of hole localization in magnetic semiconductors by axial strain

AuthorsRaebiger, Hannes; Bae, Soungmin; Echeverría-Arrondo, C.; Ayuela, Andrés
Issue Date2018
PublisherAmerican Physical Society
CitationPhysical Review Materials 2(2): 024402 (2018)
AbstractMn 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 Mn0 and positively charged Fe+ impurities have symmetry-broken d5+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 d5+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.
Publisher version (URL)https://doi.org/10.1103/PhysRevMaterials.2.024402
Identifiersdoi: 10.1103/PhysRevMaterials.2.024402
e-issn: 2475-9953
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