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Information × Registration Number 2116U000863, Article popup.category Стаття Title popup.author popup.publication 01-01-2016 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/45473 popup.publisher Sumy State University Description The electronic property and the magnetism of AlGaMnP2 compound by 3.125 %, 6.25 %, and 9.375 % Mn concentrations were investigated using the first-principles calculations. The Mn-doped AlGaP2 chalcopyrite with or without defect of Al, Ga, or P atom yields a strong half-metallic ground state. The ferromagnetic state is the most energetically favorable one. The spin-polarization of Mn dopant is stable with a magnetic moment close to 4μB due to intra-atomic exchange coupling. The states of host Al, Ga, or P atoms at the Fermi level are mainly a P-3p character, which mediates a strong interaction between the Mn-3d and P-3p states. The ferromagnetic state with high magnetic moment is originated from the hybridized P(3p)-Mn(3d)-P(3p) interaction formed through the p-d coupling without the defects. It is noted that the ferromagnetism arises from two distinguishing characteristics by polarons and by holes-mediated exchange-coupling. popup.nrat_date 2025-03-24 Close