Ground state electronic and magnetic properties of RCrSb3 (R=La, Ce, Nd, Gd and Dy): A first principles study

The electronic density of states (DOS) and magnetic moments of rare-earth antimonides (RCrSb3) 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 LaCrSb3, CeCrSb3, NdCrSb3, GdCrSb3, and DyCrSb3 were found to be 3.03μB, 3.73μB, 5.77μB, 8.27μB and 4.69μB 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.

► First principle based ground state calculations of RCrSb3 (where R=La, Ce, Nd, Gd and Dy) are made. ► They showed ferromagnetic behavior due to the exchange-splitting. ► Exchange-splitting occurs between spin-up and spin-down states of Cr-3d and R (La, Ce, Nd, Gd and Dy)-4f ions. ► Hybridization between Cr-3d and Sb-5p atom shows the magnetic properties of RCrSb3. ► The effective moments of LaCrSb3, CeCrSb3, NdCrSb3, GdCrSb3, and DyCrSb3 were found to be 3.03μB, 3.73μB, 5.77μB, 8.27μB and 4.69μB respectively.