Here, we report a theoretical investigation of the electronic and magnetic properties of two oxohalide compounds, namely Cu(SeO)Cland Cu(TeO)Br, using density functional theory (DFT). These layered systems are characterized by two inequivalent Cu sites, with CuOand CuO(= 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.
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| http://dx.doi.org/10.1088/1361-648X/ac3cf0 | DOI Listing |
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