Investigation of structural, electro-magnetic properties of 5f-electron system Cs2NaBkCl6

Abstract

Half-metallic ferromagnets represent a class of materials exhibiting 100% spin polarization at Fermi level are suitable applicants for spintronic technology. In search of efficient half metallic material, we have investigated experimentally prepared halide double perovskite Cs2NaBkCl6 for first time. First principle methods based on density functional theory (DFT) using Wein2K simulation code are utilized for the study. Exchange-correlation potential is figure out through well known generalized gradient approximation. The optimization of total energy with respect to volume confirms the stability of alloy in cubic (Fm-3m) structure. The electron filling in the f-orbitals of Bk determines the overall electronic and magnetic character of alloys. The spin polarized band structure and density of states convey half metallic character for Cs2NaBkCl6 with a wide band gap in spin up state. The magnetic moment is found to be 6 μB, with main contribution solely coming from Bk-atom. The half metallic character with high magnetic moment strongly supports the application of Cs2NaBkCl6 in spintronic field.