Electronic and magnetic properties of NdCrSb3: A first principles study

The electronic and magnetic properties of NdCrSb3 are calculated by the first principles full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). Density of states (DOS), magnetic moments and band structures of the system are presented. For the exchange and correlation energy, local spin density approximation (LSDA+U) with the inclusion of Hubbard potential U is used. Our calculation shows that the 3d state electron of Cr and 4f state electrons of Nd contribute to the total DOS and the band structures. The effective magnetic moment is found to be 5.77 mu B, which is comparable to the earlier experimental results of NdCrSb3. (C) 2011 Elsevier B.V. All rights reserved.