Electronic structure and magnetic coupling properties of Gd-doped AlN: First-principles calculations

In this work, the electronic structure and magnetic coupling properties of Gd doped AlN have been investigated using first-principles method. We found that in the AlN:Gd system, due to the s-f coupling allowed by the symmetry, the exchange splitting of the conduction band is much larger than that of the valence band, which makes the electron-mediated ferromagnetism possible in this material. This property is also confirmed by the energy differences between anti-ferromagnetic and ferromagnetic phase for Al ₁₄Gd ₂N ₁₆ with different concentrations of electrons (holes), as well as by the calculated exchange constants. The result indicates that Gd-doped AlN is a promising candidate for the applications in future spintronic devices.