First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors

摘要

We have studied the electronic structures and magnetic properties of Fe-doped AlN by first-principles calculations within density functional theory. The calculated results show that AlN crystals doped by double Fe atoms display ferromagnetic properties, and the total magnetic moment is 10.0?μB per 72-atom supercell (3?×?3?×?2). The calculated energy differences between the antiferromagnetic (AFM) and ferromagnetic (FM) phases are 207?meV, which means FM state is a stable state. It is also found that the 3d-states of Fe dopants and the 2p-states of N atoms bonding to Fe dopants are the main contributors to the density of states at the Fermi level.