Abstract
We study the magnetic properties of M-doped (M=Ti,V,Cr) (GaN) x ( x⩽3) clusters using the first principles of density functional theory (DFT). Our calculations reveal that although the magnetic coupling between M atoms is ferromagnetic (with total magnetic moments ranging from 0 to 10 μ B), the antiferromagnetic arrangements are favored for these clusters. Spin density analysis reveals that the stabilization of the antiferromagnetic phase is caused by the antiferromagnetic coupling between the d-states of M atoms and the p-states of N atoms. This also makes the M atoms tend to bind more strongly to N atoms than to Ga atoms. This study may explain the role of the anions in diluted magnetic semiconductors (DMS).
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