A first principles study of Nd doped cubic LaAlO3 perovskite: mBJ+U study

Abstract The structural, electronic and magnetic properties of Nd-doped Rare earth aluminate, La 1−x Nd x AlO 3 ( x =0–100%) are studied using the full potential linearized augmented plane-wave (FP-LAPW) method within the density functional theory. The effects of Nd substitution in LaAlO 3 are studied using super-cell calculations. The electronic structures were computed using modified Beck Johnson (mBJ) potential based approximation with the inclusion of Coulomb energy ( U ) for Nd-4 f state electrons. The La 1− x Nd x AlO 3 may possess half metallic behavior on Nd doping with finite density of states at E F . The direct and indirect band gaps were studied as a function of Nd concentration in LaAlO 3 . The calculated magnetic moments in La 1− x Nd x AlO 3 were found to arise mainly from the Nd-4 f state electrons. A probable half-metallic nature is suggested for these systems with supportive integral magnetic moments and high spin polarized electronic structures in these doped cases at E F . The controlled decrease in band gap with increase in concentration of Nd doping is a suitable technique for harnessing useful spintronic and magnetic devices.