Unveiling electronic and magnetic properties of Cu3(SeO3)2Cl2 and Cu3(TeO3)2Br2 oxohalide systems via first-principles calculations

Here, we report a theoretical investigation of the electronic and magnetic properties of two oxohalide compounds, namely Cu-3(SeO3)(2)Cl-2 and Cu-3(TeO3)(2)Br-2, using density functional theory (DFT). These layered systems are characterized by two inequivalent Cu sites, with CuO4 and CuO4 X (X = Cl, Br) environments, respectively. A new magnetic model is proposed through the calculation of the magnetic exchange couplings. Our study discloses the participation of the Se and Te lone-pairs to the long-range magnetic order, providing potential key informations for future chemical design of original magnetic systems.