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Ferromagnetically coupled Shastry-Sutherland quantum spin singlets in (CuCl)LaNb₂O₇
1Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan.
Abstract:
A thorough crystal structure determination at very low temperature of (CuCl)LaNb₂O₇, originally proposed as a spin-1/2 square-lattice antiferromagnet, is reported thanks to the use of single-crystal x-ray diffraction and powder neutron diffraction. State-of-the-art calculations (maximum entropy method) reveal that (CuCl)LaNb₂O₇ is orthorhombic with Pbam symmetry. First-principles calculations demonstrate that the dominant magnetic interactions are antiferromagnetic between fourth nearest neighbors with a Cu-Cl-Cl-Cu exchange path, which lead to the formation of spin singlets. The two strongest interactions between the singlets are ferromagnetic, which makes (CuCl)LaNb₂O₇ the first system of ferromagnetically coupled Shastry-Sutherland quantum spin singlets.
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