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23 January 2025

» arxiv » 2301.00396

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2D to 1D magnetic interactions evolution in Cu$_2$F$_{5-x}$ through electron doping by fluoride non-stoichiometry
Dmitry M. Korotin ; Dmitry Y. Novoselov ; Vladimir I. Anisimov ;
Date:	1 Jan 2023
Abstract:	The copper fluoride Cu$_2$F$_5$ is a compound with 2D-magnetic exchange interactions between the Cu ions in the $S=1$ and $S=frac{1}{2}$ spin-states. Using ab-initio calculations, we predict that the existence of 5% vacancies in the fluoride sublattice of Cu$_2$F$_5$ results in the drastic transformation of the spin-state of all copper ions and the final spin-states are $S=frac{1}{2}$ and $S=0$. Consequently, the anisotropy of magnetic interactions increases, and the 1D linear chains of the Cu $d^9$, $S=frac{1}{2}$ ions appear. We also propose a microscopic mechanism of such exchange interaction transformation via CuO$_6$ octahedra elongation.
Source:	arXiv, 2301.00396
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