Abstract
Based on structural spin-polarized density functional theory, the electronic and magnetic properties of carbon-doped zincblende AlN were investigated. The calculations were carried out by means of the pseudopotential method employed exactly as implemented in Quantum Espresso code. For 0.625% C-doped AlN, we found a ferromagnetic and half-metallic behaviour. Per supercell, the AlC0.0625N0.9375 has a net magnetic moment of 1.0μβ. The main contribution to the magnetic moment comes from the 2p-C orbitals, with a lesser contribution of the 2p-N and 2p-Al orbitals. Our results suggest that C-doped AlN has potential applications in semiconductor spintronic devices.
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