4.5 Article

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

Journal

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 323, Issue 22, Pages 2883-2887

Publisher

ELSEVIER
DOI: 10.1016/j.jmmm.2011.06.045

Keywords

DFT; FP-LAPW; Density of state; Magnetic moments exchange splitting

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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 mu(B) while for GdCrSb3 it is 8.27 mu(B). The Cr atom plays a significant role on the magnetic properties due to the hybridization between Cr-3d and Sb-5p states. (C) 2011 Elsevier B.V. All rights reserved.

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