A Computational Study of the Electronic and Magnetic Properties of Rare Earth (Er)-Doped InGaN

Abstract

The electronic structure and magnetic stability of substitutional rare-earth (Er) impurities in InGaN are calculated using the full potential linearized augmented plane wave (FP-LAPW) method with local density approximation functional (LSDA[Formula: see text]U). The calculation of formation energy shows that it is more energetically favorable for a substitutional rare earth (Er) atom to replace the In atom than the Ga atom. A semiconductor behavior with a direct band gap is predicted for the concentration InGaN:Er, which is the favored semiconductor when fabricating light emitting devices, with magnetic moment of 3.02 [Formula: see text]. The top of the valence band is formed predominantly with hybridized [Formula: see text]-states of Er and [Formula: see text]-states of N, while the bottom of the conduction band is formed by the hybrid Ga-s/Ga-p states with a small contribution of N-s states. Our calculations reveal that the coupling between rare earth-impurity atoms is ferromagnetic. We discuss the bands, total and partial densities of states.