Crystal water induced switching of magnetically active orbitals in CuCl2

Abstract

The dehydration of CuCl2*2(H2O) to CuCl2 leads to a dramatic change in magnetic behavior and ground state. Combining density functional electronic structure and model calculations with thermodynamical measurements we reveal the microscopic origin of this unexpected incident -- a crystal water driven switching of the magnetically active orbitals. This switching results in a fundamental change of the coupling regime from a three-dimensional antiferromagnet to a quasi one-dimensional behavior. CuCl2 can be well described as a frustrated J1-J2 Heisenberg chain with ferromagnetic exchange J1 and J2/J1 ~ -1.5 for which a helical ground state is predicted.

6 pages, 5 figures, 1 table (PRB, accepted)

References in corpus (2)

• The ALPS project release 1.3: open source software for strongly correlated systems
• Modified kagome physics in the natural spin-1/2 kagome lattice systems - kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2

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• Spiral ground state in the quasi-two-dimensional spin-1/2 system Cu2GeO4