科研之友
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摘要
Using the first principle method based on density functional theory (DFT), we have studied the magnetic properties in Cu-doped GaN. The result shows that Cu in GaN exhibits spontaneous spin polarization. The energies of ferromagnetism (FM) and antiferromagnetism (AFM) coupling are calculated for eleven different configurations. It is found that Cu-doped GaN has a FM ground state. It is not found that Cuatoms have a clear clustering tendency. Origin of FM properties is also explained by energy level coupling model. In the paper, we also investigate the effect of nitrogen, gallium vacancies and carbon impurities on magnetic properties. The results show that nitrogen, gallium vacancies and carbon impurities can not enhance FM coupling of Cu-doped GaN. In addition, exchange coupling coefficient and Curie temperature are also investigated. The Cu-doped GaN is proposed to be weak ferromagnetism according to Curie temperature and magnetic moment. The present study provides some theoretical understanding for the experiments on Cu-doped GaN.
