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High Curie temperature of 900 K has been reported in Cr-doped AlN dilutedmagnetic semiconductors prepared by various methods, which is exciting forspintronic applications. It is believed that N defects play important roles inachieving the high temperature ferromagnetism in good samples. Motivated bythese experimental advances, we use a full-potential density-functional-theorymethod and supercell approach to investigate N defects and their effects onferromagnetism of (Al,Cr)N with N vacancies (V_N). Calculated results are inagreement with experimental observations and facts of real Cr-doped AlN samplesand their synthesis. Our first-principles results are useful to elucidating themechanism for the ferromagnetism and exploring high-performance Cr-doped AlNdiluted magnetic semiconductors.

Nitrogen defects and ferromagnetism of Cr-doped AlN diluted magnetic semiconductor from first principles