Ab Initio Study of Ferromagnetism in Mn‐doped AlGaP₂

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We investigated the electronic and magnetic properties for a diluted magnetic semiconductor of 3 d ‐metal Mn‐doped AlGaP 2 chalcopyrite alloys by using the first‐principle calculations. The chalcopyrite AlGaP 2 has the semiconductor characters. The ferromagnetism with high magnetic moment of Mn is originated from the 3 d (Mn)‐ and 3 p (P)‐bands exchange couplings. When the singlet Ga or Al vacancy, or the mixed vacancies including P vacancy exists in the chalcopyrite AlGaP 2 :Mn, the high magnetic moment of Mn exhibits because the exchange interactions between the localized carrier trapped by vacancy and neighboring Mn 2+ ions aligned by the Mn 2+ spins around the carrier localization center. The AlGaP 2 :Mn without the defects exhibits the ferromagnetic and half‐metallic state. However, the ferromagnetic half‐metallicity disappears in the singlet vacancy and the mixed vacancies, such as Al+Ga, Al+P, or Ga+P. These electronic and magnetic properties were compared with that of AlGaP 2 :Mn thin film.