Mixed spin S=1 and S=1/2 layered lattice in Cu$_2$F$_5$

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

doi:10.1103/PhysRevB.104.064410

Mixed spin S=1 and S=1/2 layered lattice in Cu$_2$F$_5$

Strongly Correlated Electrons 2021-08-11 v1

Authors: Dmitry M. Korotin , Dmitry Y. Novoselov , Vladimir I. Anisimov , Artem R. Oganov

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Abstract

The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu $_2$ F $_5$ . Using the DFT+U calculation, it is shown that the compound is formed by two types of copper ions with $d^9$ and $d^8$ electronic configurations. We have found a very stable antiferromagnetic ordering with strong anisotropy of exchange interaction that results in the appearance of an unusual 2D-magnetism: within the (100)-plane the exchange between the S=1 and S=1/2 Cu ions has almost the same strength as between the two S=1 ions. The interplane magnetic interaction is five times weaker than the in-plane one.

Keywords

cu2f5 mixed spin lattice heisenberg model exchange interaction dft+u antiferromagnetic ordering

Cite

@article{arxiv.2107.08636,
  title  = {Mixed spin S=1 and S=1/2 layered lattice in Cu$_2$F$_5$},
  author = {Dmitry M. Korotin and Dmitry Y. Novoselov and Vladimir I. Anisimov and Artem R. Oganov},
  journal= {arXiv preprint arXiv:2107.08636},
  year   = {2021}
}

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