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Information × Registration Number 2115U001702, Article popup.category Стаття Title popup.author popup.publication 01-01-2015 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/42920 popup.publisher Sumy State University Description We studied the electronic and magnetic properties for the Mn-doped chalcopyrite AlGaP2 semiconductor by using the first-principles calculations. The Mn-doped AlGaP2 yields strong half-metallic ground states. The ferromagnetic state is the most energetically favorable one. 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 ordering of dopant Mn with high magnetic moment is originated from the P(3p)-Mn(3d)-P(3p) hybridization, which is attributed by the partially filled P-3p bands. The high magnetic moment of Mn by P vacancy is produced by 4.2 μB/Mn. popup.nrat_date 2025-05-12 Close