Eur. Phys. J. B 77, 345-349 (2010)
https://doi.org/10.1140/epjb/e2010-00273-4

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

¹ Department of Physics, Beijing Normal University, 100875, Beijing, P.R. China
² LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing, 100088, P.R. China
³ SKLSM, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing, 100083, P.R. China

Corresponding author: ^a rongwuli@bnu.edu.cn

Received: 19 October 2009
Revised: 16 July 2010
Published online: 22 September 2010

Abstract

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 Al₁₄Gd₂N₁₆ 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.