Stoner Ferromagnetism in Hole-Doped CuMᴵᴵᴵᴬO₂ with Mᴵᴵᴵᴬ = Al, Ga, and In
2021
Iordanidou, Konstantina | Persson, Clas
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.
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