Novel Copper Fluoride Analogs of Cuprates

Nikita Rybin; Dmitry. Y. Novoselov; Dmitry M. Korotin; Vladimir I. Anisimov; Artem. R. Oganov

doi:10.1039/D1CP00657F

Novel Copper Fluoride Analogs of Cuprates

Materials Science 2021-07-23 v1

Authors: 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.

Keywords

copper fluoride cuprates crystal structure prediction dft+u high-temperature superconductivity electron doping magnetic subsystems

Cite

@article{arxiv.2008.12491,
  title  = {Novel Copper Fluoride Analogs of Cuprates},
  author = {Nikita Rybin and Dmitry. Y. Novoselov and Dmitry M. Korotin and Vladimir I. Anisimov and Artem. R. Oganov},
  journal= {arXiv preprint arXiv:2008.12491},
  year   = {2021}
}

Novel Copper Fluoride Analogs of Cuprates

Abstract

Keywords

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