Band-gap engineering of La1􀀀𝑥Nd𝑥AlO3 (𝑥 = 0,0.25,0.50,0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

Abstract

The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La1􀀀xNdxAlO3 (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO3 are studied using the supercell calculations. The computed electronic structure with the modified Becke–Johnson (mBJ) potential based approximation indicates that the La1􀀀xNdxAlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (EF). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nddoped LaAlO3. The calculated magnetic moments in the La1􀀀xNdxAlO3 alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at EF. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO3 is a suitable technique for harnessing useful spintronic and magnetic devices.