Multistep Approach to Microscopic Models for Frustrated Quantum Magnets: The Case of the Natural Mineral Azurite
Multistep Approach to Microscopic Models for Frustrated Quantum Magnets: The Case of the Natural Mineral Azurite
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DOI：
10.1103/physrevlett.106.217201
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发表时间：
2011-05-23
影响因子：
8.6
通讯作者：
Honecker, Andreas
中科院分区：
文献类型：
--
作者：
Jeschke, Harald;Opahle, Ingo;Honecker, Andreas
天然矿物蓝铜矿Cu-3（CO 3）（2）（OH）（2）是一种受抑磁体，显示出不寻常的和有争议的磁性行为。由于缺乏对该体系的统一描述，我们基于密度泛函理论以及最先进的多体数值计算进行了理论研究。我们提出了一个有效的广义自旋1/2金刚石链模型，它提供了一个一致的描述实验：低温磁化，非弹性中子散射，核磁共振测量，磁化率以及新的比热测量。通过这项研究，我们证明了第一原理与强大的多体方法的平衡组合成功地描述了这种受挫材料的行为。
The natural mineral azurite Cu-3(CO3)(2)(OH)(2) is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.