论文标题

CD2OS2O7中自旋 - 光子耦合的自旋轨道耦合效应

Spin-orbit coupling effects on spin-phonon coupling in Cd2Os2O7

论文作者

Kim, Taehun, Kim, Choong H., Jeong, Jaehong, Park, Pyeongjae, Park, Kisoo, Lee, Ki Hoon, Leiner, Jonathan C., Ishikawa, Daisuke, Baron, Alfred Q. R., Hiroi, Zenji, Park, Je-Geun

论文摘要

自旋轨道耦合(SOC)对于理解5D过渡金属化合物的性质至关重要,该化合物的SOC值很大,几乎与其他关键参数相当。在过去的几年中,对具有较大SOC的这些材料的电子带,磁性和旋转轨道纠缠的SOC驱动作用进行了许多研究。但是,它的研究较少,并且在SOC如何影响晶格动态方面仍然是一个未解决的问题。因此,我们测量了整个布里鲁因区域上5D Pyrochlore CD2OS2O7的声子光谱,以使用无弹性X射线散射(IXS)来解决该问题。我们的主要发现是在227 K处跨金属 - 绝缘体跃迁测量的声子光谱中的可见模式依赖性。我们检查了晶格动力学及其旋转频率(SP)耦合的SOC强度依赖性,并使用了第一原则计算。我们在100 K处获得的实验数据与使用SOC的优化的U = 2.0 eV获得的理论结果非常吻合。通过缩放DFT计算中的SOC强度和U值,我们证明SOC比U更相关地解释观察到的模式依赖性的声子能量随温度转移。此外,可以通过缩放SOC有效地描述声子能量的温度依赖性。我们的工作提供了SOC产生对CD2OS2O7晶格动力学及其SP耦合的不可忽略和基本影响的明确证据。

Spin-orbit coupling (SOC) is essential in understanding the properties of 5d transition metal compounds, whose SOC value is large and almost comparable to other key parameters. Over the past few years, there have been numerous studies on the SOC-driven effects of the electronic bands, magnetism, and spin-orbit entanglement for those materials with a large SOC. However, it is less studied and remains an unsolved problem in how the SOC affects the lattice dynamics. We, therefore, measured the phonon spectra of 5d pyrochlore Cd2Os2O7 over the full Brillouin zone to address the question by using inelastic x-ray scattering (IXS). Our main finding is a visible mode-dependence in the phonon spectra, measured across the metal-insulator transition at 227 K. We examined the SOC strength dependence of the lattice dynamics and its spin-phonon (SP) coupling, with first-principle calculations. Our experimental data taken at 100 K are in good agreement with the theoretical results obtained with the optimized U = 2.0 eV with SOC. By scaling the SOC strength and the U value in the DFT calculations, we demonstrate that SOC is more relevant than U to explaining the observed mode-dependent phonon energy shifts with temperature. Furthermore, the temperature dependence of the phonon energy can be effectively described by scaling SOC. Our work provides clear evidence of SOC producing a non-negligible and essential effect on the lattice dynamics of Cd2Os2O7 and its SP coupling.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源