Kang J, Lee C, Kremer R K, Whangbo M-H
Department of Chemistry, North Carolina State University, Raleigh, NC 27695-8204, USA.
J Phys Condens Matter. 2009 Sep 30;21(39):392201. doi: 10.1088/0953-8984/21/39/392201. Epub 2009 Sep 8.
The spin lattice appropriate for azurite Cu(3)(CO(3))(2)(OH)(2) was determined by evaluating its spin exchange interactions on the basis of first principles density functional calculations. It is found that azurite is not well described as an isolated diamond chain with no spin frustration, but is better modeled as a two-dimensional spin lattice in which diamond chains with spin frustration interact through the interchain spin exchange in the ab-plane. Our analysis indicates that the magnetic properties of azurite at low temperatures can be approximated on the basis of two independent contributions, i.e., isolated dimer and effective uniform chain contributions. This prediction was verified by analyzing the magnetic susceptibility and specific heat data for azurite.
通过基于第一性原理密度泛函计算评估蓝铜矿Cu(3)(CO(3))(2)(OH)(2)的自旋交换相互作用，确定了适合蓝铜矿的自旋晶格。结果发现，蓝铜矿不能很好地描述为没有自旋阻挫的孤立金刚石链，而更好的模型是二维自旋晶格，其中具有自旋阻挫的金刚石链通过ab平面中的链间自旋交换相互作用。我们的分析表明，蓝铜矿在低温下的磁性可以基于两个独立的贡献来近似，即孤立二聚体贡献和有效均匀链贡献。通过分析蓝铜矿的磁化率和比热数据验证了这一预测。
