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Stoner Ferromagnetism in Hole-Doped CuMIIIAO2 with MIIIA = Al, Ga, and In.

ABSTRACT: Using density functional theory calculations, we examine the effect of hole doping on the magnetic and electronic properties of CuMIIIAO2, with MIIIA = Al, Ga, and In. CuMIIIAO2 nonmagnetic semiconductors switch to ferromagnetic half-metals upon hole doping. For CuAlO2, the nonmagnetic-to-ferromagnetic transition occurs for hole densities of ∼7 × 1019/cm3. Ferromagnetism arises from an exchange splitting of the electronic states at the valence band edge, and it can be attributed to the high-lying Cu-d states. Hole doping induced by cation vacancies and substitutional divalent dopants is also investigated. Interestingly, both vacancies and nonmagnetic divalent dopants result in the emergence of ferromagnetism.

PROVIDER: S-EPMC8289245 | BioStudies |

REPOSITORIES: biostudies

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