Effect of A-site disorder on the electronic and magnetic properties in double perovskite SrCaCoTeO6.

[Display omitted] • The magnetic couplings of SrCaCoTeO 6 are significantly influenced by the A-site disorder. • The effect of A-site disorder can be negligible on the electronic structure. • All structures with different cationic arrangements show semiconducting nature. • The chemical combination is confirmed to be Sr2+Ca2+Co2+Te6+O2− 6. Herein, the effect of A-site disorder on the electronic structures and magnetic properties in double perovskite SrCaCoTeO 6 was systemically investigated using the first-principles calculations. Our results indicate that its magnetic coupling is significantly influenced by the A-site disorder, i.e., the ground magnetic properties vary with different cationic arrangement. However, this effect can be negligible on the electronic structure. Its semiconducting nature does not alter despite of different structures. Further analysis confirms that the B-site Co2+ is magnetic cation in the high-spin state with 3d7 (t 2g 5e g 2) electronic configuration, while Te at B′-site is nonmagnetic with no contribution to the magnetism. [ABSTRACT FROM AUTHOR]