Halogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X=Br,Cl)

Details Halogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X=Br,Cl) Halogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X=Br,Cl)

2003-01-09

arxiv.org/abs/cond-mat/0301119v1

Phys. Rev. B, Vol. 67, 245110 (2003)

Physics

Condensed Matter

5 pages, 7 figures

Scientific paper

10.1103/PhysRevB.67.245110

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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