Abstract
In this study, the structural stability, optoelectronic, and magnetic characteristics of lead-free halide double perovskites Cs2KXCl6: X = Co and Ni were revealed and understood utilizing a rigorous and systematic investigation employing the density functional theory adopted in WIEN2k simulation software. The given double perovskites are stable in cubic structure having Fm-3 m symmetry, this stability was confirmed by optimized structural, satisfying criteria of mechanical stability and tolerance factor. The half-metallic ferromagnetic feature of materials is caused by unpaired electrons in the crystal field splitted d-orbitals of Co and Ni. The total magnetic moments of these double perovskites were computed, and the calculated results were 4μB for Cs2KCoCl6 and 1μB for Cs2KNiCl6, with the transition metal atoms contributing the most. The fact that these double perovskites exhibit 100% spin polarization at the Fermi level suggests that they might be used in spintronics.
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