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arXiv · 2008.12491

Novel Copper Fluoride Analogs of Cuprates

Nikita Rybin·Dmitry. Y. Novoselov·Dmitry M. Korotin·Vladimir I. Anisimov·Artem. R. Oganov
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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 -- Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic subsystems with the Cu atoms in the oxidation states +2 and +3. CuF3 contains magnetic Cu 3+ ions forming a lattice with the antiferromagnetic coupling. We showed that some or all of Cu 3+ ions can be reduced to Cu 2+ by electron doping, as in the well known KCuF3. Significant similarities between the electronic structures calculated in the framework of DFT+U suggest that doped CuF3 and Cu2F5 may exhibit high-temperature superconductivity with the same mechanism as in cuprates.

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Nikita Rybin, Dmitry. Y. Novoselov, Dmitry M. Korotin, Vladimir I. Anisimov, Artem. R. Oganov. 2020-08-28. Novel Copper Fluoride Analogs of Cuprates. https://doi.org/10.1039/d1cp00657f

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