Novel Copper Fluoride Analogs of Cuprates

Abstract

On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases - Cu2F5and CuF3. Cu2F5comprises two interacting magnetic subsystems with Cu atoms in the oxidation states +2 and +3. CuF3contains magnetic Cu3+ions forming a lattice by antiferromagnetic coupling. We showed that some or all of Cu3+ions can be reduced to Cu2+by electron doping, as in the well-known KCuF3. Significant similarities between the electronic structures calculated in the framework of DFT+Usuggest that doped CuF3and Cu2F5may exhibit high-Tcsuperconductivity with the same mechanism as in cuprates. © the Owner Societies 2021.