Abstract
In this paper, we present a first principle investigation on Fe -doped GaN with wurtzite and zinc-blend structure using full potential density functional calculations. Data point out that the magnetic behavior of Fe -doped GaN system is strongly dependent on Fe doping configurations. In agreement with the experimental reports, and independently by doping, antiferromagnetism occurs in the zinc-blend structure, while in the wurtzite structure ferromagnetism depends on the Fe doping configurations. Detailed analyses combined with density of state calculations support the assignment that the ferromagnetism is closely related to the impurity band at the origin of the hybridization of Fe 3d and N 2p states in the Fe -doped GaN of wurtzite phase.
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