Electronic and magnetic properties of SmCrSb3 and GdCrSb3: A first principles study

The density of states (DOS) and the magnetic moments of SmCrSb3 and GdCrSb3 have been studied by first principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). For the exchange-correlation potential, the local-spin density approximations with correlation energy (LSDA+U) method have been used. Total and partial DOS have been computed using the WIEN2k code. DOS result shows the exchange-splittings of Cr-3d and rare-earth (R) 4f states electrons, which are responsible for the ground state ferromagnetic (FM) behavior of the systems. The FM behavior of these systems is strongly influenced by the average number of Cr-3d and Sm (Gd) 4f-electrons. The effective moment of SmCrSb3 is found to be 7.07 μB while for GdCrSb3 it is 8.27 μB. The Cr atom plays a significant role on the magnetic properties due to the hybridization between Cr-3d and Sb-5p states.

► DOS and the magnetic moments of SmCrSb3 and GdCrSb3 are studied by full-FP-LAPW method.
► Exchange splitting of eg and t2g of Cr-3d states and the rare-earth 4f state electrons are responsible for ground state ferromagnetism.
► Rare-earth magnetic moments are greater than Cr moment indicating presence of 4f states.