Halogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X=Br,Cl)
Roser Valenti (1), T. Saha-Dasgupta (2), Claudius Gros (1), H., Rosner (3) ((1) University des Saarlandes, Theor. Physics, Germany, (2) Bose, Nat. Lab., Kolkata, India, (3) Dept. Physics, University of California,, Davis.)
TL;DR
This study compares the electronic properties of two coupled-tetrahedra quantum spin systems, Cu2Te2O5Br2 and Cu2Te2O5Cl2, revealing that halogen ions significantly influence inter-tetrahedral couplings and both systems exhibit similar electronic behaviors.
Contribution
It provides a detailed ab initio analysis showing the comparable electronic behavior of the two compounds and highlights the role of halogen ions in mediating exchange interactions.
Findings
Halogen ions are crucial in inter-tetrahedral couplings.
Both compounds exhibit similar electronic behaviors.
Long-range exchange paths are mediated by X_4-rings.
Abstract
Motivated by recent discussion on possible quantum critical behavior in the coupled Cu-tetrahedra system Cu2Te2O5Br2, we present a comparative ab initio study of the electronic properties of Cu2Te2O5Br2 and the isostructural Cu2Te2O5Cl2. A detailed investigation of the copper-copper interaction pathes reveals that the halogen-ions play an important role in the inter-tetrahedral couplings via X_4-rings (X=Br, Cl). We find that, contrary to initial indications, both systems show a similar electronic behavior with long range exchange pathes mediated by the X_4-rings.
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