Ground state electronic and magnetic properties of RCrSb 3 (R=La, Ce, Nd, Gd and Dy): A first principles study

Abstract

The electronic density of states (DOS) and magnetic moments of rare-earth antimonides (RCrSb 3) have 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 LSDA+U method is used. The effective moments of LaCrSb 3, CeCrSb 3, NdCrSb 3, GdCrSb 3, and DyCrSb 3 were found to be 3.03 μ B , 3.73 μ B , 5.77 μ B , 8.27 μ B and 4.69 μ B respectively. The exchange-splittings of Cr-3d state electrons and 4f-states of rare earth elements were analyzed to explain the magnetic nature of these systems. The Cr atom plays a significant role on the magnetic properties due to the hybridization between Cr-3d and Sb-5p state orbitals. The results obtained are compared and found to be in close agreement with the available data.