Crystal water induced switching of magnetically active orbitals in CuCl2

Details Crystal water induced switching of magnetically active orbitals in CuCl2 Crystal water induced switching of magnetically active orbitals in CuCl2

2009-05-25

arxiv.org/abs/0905.4038v1

Phys. Rev. B 79, 245119 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

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

Scientific paper

10.1103/PhysRevB.79.245119

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.

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