The different magnetic ordering structures of double perovskite Sr₂CuIrO₆ 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 Sr₂CuIrO₆ 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 \({\text{Cu}}_{{{\text{2b}}}}^{{1}} {\text{-O}}_{{{\text{8h}}}}^{{2}} {\text{-Ir}}_{{{\text{2a}}}}^{{2}}\) and \({\text{Ir}}_{{{\text{2a}}}}^{{1}} {\text{-O}}_{{{\text{8h}}}}^{{1}} {\text{-Cu}}_{{{\text{2b}}}}^{{2}}\), while Cu_2b and Ir_2a atoms are ferromagnetically coupled along the Z-axis through the magnetic exchange chains of \({\text{ Ir}}_{{{\text{2a}}}}^{{1}} {\text{-O}}_{{{\text{4e}}}}^{{1}} {\text{-Cu}}_{{{\text{2b}}}}^{{1}}\) and \({\text{Cu}}_{{{\text{2b}}}}^{{2}} {\text{-O}}_{{{\text{4e}}}}^{{2}} {\text{-Ir}}_{{{\text{2a}}}}^{{2}}\). The electronic structure calculated by the hybrid functional HSE06 indicates that double perovskite Sr₂CuIrO₆ is an antiferromagnetic semiconductor with an indirect band gap. The electron transitions from O-2p orbitals in the valence bands to Ir-5d orbitals in the conduction bands play an important role in the optical properties of double perovskite Sr₂CuIrO₆, and it has high absorption coefficient in the ultraviolet region.

计算了双钙钛矿Sr ₂ CuIrO ₆的不同磁有序结构，并可以根据最低能量原理，态的部分密度和自旋磁矩确定C型反铁磁结构。双钙钛矿Sr ₂ CuIrO ₆的反铁磁结构可以通过半共价交换机理来解释。Cu _2b和Ir _2a原子通过\（{\ text {Cu}} _ {{{\ text {2b}}}} ^ {{1}}的磁交换链在XY平面中反铁磁耦合。{-O}} _ {{{\ text {8h}}}} ^ {{2}} {\ text {-Ir}} _ {{{\ text {2a}}}} ^ {{2}} \ ）和\（{\ text {Ir}} _ {{{\ text {2a}}}} ^ {{1}} {\ text {-O}} _ {{{\ text {8h}}}} ^ {{ 1}} {\ text {-Cu}} _ {{{{\ text {2b}}}} {{2}} \），而Cu _2b和Ir _2a原子则通过磁场沿Z轴铁磁耦合。\（{\ text {Ir}} _ {{{\ text {2a}}}} {{{1}} {\ text {-O}} _ {{{\ text {4e}}}}的交换链^ {{{1}} {\ text {-Cu}} _ {{{\ text {2b}}}} ^ {{1}} \）和\（{\ text {Cu}} _ {{{\ text {2b}}}} ^ {{2}} {\ text {-O}} _ {{{\ text {4e}}}}} {{{2}} {\ text {-Ir}} _ {{{ \ text {2a}}} ^ {{2}} \）。由混合功能HSE06计算的电子结构表明，双钙钛矿Sr ₂ CuIrO ₆是具有间接带隙的反铁磁半导体。电子从O-2跃迁p在价带与Ir-5轨道d在导带中轨道双钙钛矿锶的光学性质起到重要的作用₂ CuIrO ₆，并且它具有在紫外区域高的吸收系数。