Antiferromagnetic Slater insulator phase in copper tellurium oxide

The metal-insulator transition (MIT) with large change in electric resistance offers the electronic devices great application prospects whatsoever limited by its gap formation mechanisms such as complex electron correlation or magnetic ordering effects. In the past, studies on Slater-type insulators based on antiferromagnetic (AFM)-ordering-induced MIT effect were only limited to high atomic number transition metal oxides (TMO). In this paper, we predict a Slater-type insulator based on spin-web Cu₃TeO₆ in AFM ground state by simulating the formation progress of MIT using density functional theory (DFT) and the local spin density approximation (LSDA) + U (Hubbard parameter). The molecular bonding relevant with orbital hybridization between Cu-3d and O-2p states are analyzed.