Abstract
We investigate the magnetic properties of Mn-doped GaN through first-principles pseudopotential calculations within the spin-density-functional approximation. We examine the nature of magnetic interactions between Mn ions, and find that the ferromagnetic coupling has a short-range nature, effective for Mn–Mn distances up to about 7~{Å}. For Mn concentrations of about 6%, we find that the ferromagnetic solution is more stable than the antiferromagnetic state, while the stability of the ferromagnetic state is weakened by electron do**. Based on the calculated exchange coupling and the percolation approach, we estimate the Curie temperature lying above room temperature. Analyzing the Mn d levels, we suggest that the d–d hybridization between Mn ions is the main reason for stabilizing the ferromagnetic state. We also find that the formation of small Mn nanoclusters consisting of a few Mn atoms is energetically favorable. Since these small clusters are stable in the ferromagetic state, offering large magnetic moments, we do not rule out a possibility that small Mn nanoclusters are responsible for the ferromagnetism observed in Mn-doped GaN.
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Kang, J., Chang, K.J. & Katayama-Yoshida, H. First-Principles Study of Ferromagnetism in Mn-Doped GaN. J Supercond 18, 55–60 (2005). https://doi.org/10.1007/s10948-005-2150-z
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DOI: https://doi.org/10.1007/s10948-005-2150-z