Sr_{2}CuTeO_{6} presents an opportunity for exploring low-dimensional magnetism on a square lattice of S=1/2 Cu^{2+} ions. We employ ab initio multireference configuration interaction calculations to unravel the Cu^{2+} electronic structure and to evaluate exchange interactions in Sr_{2}CuTeO_{6}. The latter results are validated by inelastic neutron scattering using linear spin-wave theory and series-expansion corrections for quantum effects to extract true coupling parameters. Using this methodology, which is quite general, we demonstrate that Sr_{2}CuTeO_{6} is an almost ideal realization of a nearest-neighbor Heisenberg antiferromagnet but with relatively weak coupling of 7.18(5) meV.
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http://dx.doi.org/10.1103/PhysRevLett.117.237203 | DOI Listing |
Chem Mater
January 2024
ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Chilton, Didcot OX11 OQX, United Kingdom.
Nat Commun
March 2018
Department of Chemistry and Materials Science, Aalto University, FI-00076, Espoo, Finland.
A quantum spin liquid state has long been predicted to arise in spin-1/2 Heisenberg square-lattice antiferromagnets at the boundary region between Néel (nearest-neighbor interaction dominates) and columnar (next-nearest-neighbor interaction dominates) antiferromagnetic order. However, there are no known compounds in this region. Here we use d-d cation mixing to tune the magnetic interactions on the square lattice while simultaneously introducing disorder.
View Article and Find Full Text PDFJ Phys Condens Matter
March 2017
Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, People's Republic of China.
In this work, we comparatively explored the electronic structure and the low-dimensional magnetic interactions of double-perovskite compounds SrCuTeO and SrCuWO through first-principles calculations. The electronic structure calculations indicate that the Cu (3d ) site is the only magnetic active one, whereas Te and W remain in nonmagnetic states with d and d electronic configurations, respectively. The magnetic exchange interactions have been evaluated on the basis of the classical Heisenberg model.
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