Institut für Theoretische Physik, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main, Germany.
Phys Rev Lett. 2011 May 27;106(21):217201. doi: 10.1103/PhysRevLett.106.217201. Epub 2011 May 23.
The natural mineral azurite Cu(3)(CO(3))(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.
天然矿物蓝铜矿 Cu(3)(CO(3))(2)(OH)(2) 是一种受挫磁体，具有异常且备受争议的磁行为。由于缺乏对该系统的统一描述，我们进行了基于密度泛函理论以及最先进的数值多体计算的理论研究。我们提出了一个有效的广义自旋-1/2 金刚石链模型，该模型为实验提供了一致的描述：低温磁化率、非弹性中子散射、核磁共振测量、磁导率以及新的比热测量。通过这项研究，我们证明了第一性原理与强大的多体方法的平衡结合成功地描述了这种受挫材料的行为。
