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

Abstract

Abstract Here, we report a theoretical investigation of the electronic and magnetic properties of two oxohalide compounds, namely Cu 3 (SeO 3 ) 2 Cl 2 and Cu 3 (TeO 3 ) 2 Br 2 , using density functional theory (DFT). These layered systems are characterized by two inequivalent Cu sites, with CuO 4 and CuO 4 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.