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.

arXiv comment6 pages, 5 figures, 1 table (PRB, accepted)

References in corpus (9)

• The ALPS project release 1.3: open source software for strongly correlated systems
• Thermodynamics of Spin S = 1/2 Antiferromagnetic Uniform and Alternating-Exchange Heisenberg Chains
• Density Functional Application to Strongly Correlated Electron Systems
• NMR and LDA evidence for spiral magnetic order in the chain cuprate LiCu2O2
• Electronic structure and magnetic properties of the linear chain cuprates Sr_2CuO_3 and Ca_2CuO_3
• Density Functional Theory Characterization of the Multiferroicity in Spin Spiral Chain Cuprates
• Modified kagome physics in the natural spin-1/2 kagome lattice systems - kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2
• Comment on "Competition between helimagnetism and commensurate quantum spin correlations in LiCu2O2"
• Quantum phase transition in the dioptase magnetic lattice

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