Electronic and magnetic properties of NdVSb3: A first principles study

Abstract

The electronic density of states (DOS) and magnetic moments of rare-earth antimonides (NdVSb3) has been studied by the first principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). For the exchange-correlation potential, the GGA+U method is used. The effective moments of NdVSb3 was found to be 4.50 μB. The exchange-splittings of V-3d state electrons and 4f-states of Nd atoms were analyzed to explain the magnetic nature of these systems. The V atom plays a significant role on the magnetic properties due to the hybridization between V-3d and Sb-5p state orbitals. The results obtained are compared and found to be in qualitative agreement with the available results. © 2012 American Institute of Physics.