The electronic structures and ferromagnetism of Fe-doped GaSb: The first-principle calculation study

Abstract The electronic structures and the magnetic properties of Fe doped GaSb have been investigated by the first-principles calculation based on the framework of the generalized gradient approximation (GGA) and GGA+ U schemes. The calculated results indicated that Fe atoms tend to form the anti-ferromagnetic (AFM) coupling with the nearest-neighbor positions preferentially. Compared with the anti-ferromagnetic coupling, the ferromagnetic interactions occurred at the second nearest-neighbor and third nearest-neighbor sites have a bigger superiority energetically. The effect of strong electron correlation at Fe- d orbit taking on the magnetic properties predicted by GGA+ U approach demonstrated that the ferromagnetic (FM) coupling between the Fe ions is even stronger in consideration of the strong electron correlation effect. The ferromagnetism in Fe doped GaSb system predicted by our investigation implied that the doping of Fe into GaSb can be as a vital routine for manufacturing the FM semiconductors with higher Curie temperature.