Electronic, magnetic and optical properties of double perovskite Sr2CuIrO6

The different magnetic ordering structures of double perovskite Sr 2 CuIrO 6 have been calculated, and the C-type antiferromagnetic structure can be determined according to the lowest energy principle, the partial density of states and the spin magnetic moments. The antiferromagnetic structure of double perovskite Sr 2 CuIrO 6 can be explained by the semicovalent-exchange mechanism. Cu 2b and Ir 2a atoms are antiferromagnetically coupled in the XY -plane through the magnetic exchange chains of Cu 2b 1 -O 8h 2 -Ir 2a 2 and Ir 2a 1 -O 8h 1 -Cu 2b 2 , while Cu 2b and Ir 2a atoms are ferromagnetically coupled along the Z -axis through the magnetic exchange chains of Ir 2a 1 -O 4e 1 -Cu 2b 1 and Cu 2b 2 -O 4e 2 -Ir 2a 2 . The electronic structure calculated by the hybrid functional HSE06 indicates that double perovskite Sr 2 CuIrO 6 is an antiferromagnetic semiconductor with an indirect band gap. The electron transitions from O-2 p orbitals in the valence bands to Ir-5 d orbitals in the conduction bands play an important role in the optical properties of double perovskite Sr 2 CuIrO 6 , and it has high absorption coefficient in the ultraviolet region.