Investigation with ab-initio method of structual, mechanical, magnetic and electronic properties of sr2nibo6 (b=os, ir) compounds at different temparatures

In this study, the structural, mechanical, magnetic and electronic properties of Sr2NiBO6 (B=Os, Ir) compounds at different temperatures have been investigated by means of density functional theory. Modeling of the exchange correlation effects has been performed by using the generalized gradient approximation for spin polarized states. As a result of the optimization, it has been observed that the calculated lattice parameters are in good agreement with the experimental lattice parameters. Bulk modulus, shear modulus, Young's modulus Poisson's ratio, anisotropy factors, sound velocities and the Debye temperatures using the obtained elastic constants for Sr2NiBO6 (B=Os, Ir) compounds at different temperatures have been calculated. Moreover, atomic and total magnetic moments, electronic band structures and the projected density of states corresponding to these band structures have calculated and interpreted. The electronic band structures of Sr2NiBO6 (B=Os, Ir) compounds are semi-metal in nature in the case of spin up at different temperatures, whereas in the case of spin down are semiconductor with wide forbidden energy gap.