Babkevich P, Katukuri Vamshi M, Fåk B, Rols S, Fennell T, Pajić D, Tanaka H, Pardini T, Singh R R P, Mitrushchenkov A, Yazyev O V, Rønnow H M
Laboratory for Quantum Magnetism, Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
Chair of Computational Condensed Matter Physics, Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
Phys Rev Lett. 2016 Dec 2;117(23):237203. doi: 10.1103/PhysRevLett.117.237203.
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.
Sr₂CuTeO₆为探索S = 1/2的Cu²⁺离子方形晶格上的低维磁性提供了契机。我们采用从头算多参考组态相互作用计算来解析Cu²⁺的电子结构,并评估Sr₂CuTeO₆中的交换相互作用。通过使用线性自旋波理论和量子效应的级数展开修正的非弹性中子散射来提取真实的耦合参数,从而验证了后者的结果。使用这种非常通用的方法,我们证明Sr₂CuTeO₆几乎是近邻海森堡反铁磁体的理想实例,但耦合相对较弱,为7.18(5) meV。