Correlation driven phonon anomalies in bulk FeSe
Correlation driven phonon anomalies in bulk FeSe
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DOI：
10.1103/physrevb.102.241108
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发表时间：
2020-10
期刊：
影响因子：
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通讯作者：
G. Khanal;K. Haule
中科院分区：
文献类型：
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作者：
G. Khanal;K. Haule
我们研究了铁超导体 FeSe 的晶格动力学，并解决了正确描述金属系统中脉动磁矩对于声子色散和声子态密度的重要性的基本问题。我们表明，密度泛函理论（DFT）+嵌入式动态平均场理论（eDMFT）泛函方法能够真正捕获波动的局部矩，很大程度上消除了DFT在描述相关金属系统中的晶格动力学方面的缺陷，并预测了声子色散和声子态密度，与现有的X射线数据和核非弹性散射非常一致。 eDMFT 和实验之间的这一基准对于数据科学驱动的材料设计非常重要，其中 DFT 正在被超越 DFT 的方法所取代。
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states. We show that Density Functional Theory (DFT)+ embedded Dynamical Mean-Field Theory (eDMFT) functional approach, which truly captures the fluctuating local moments, largely eliminates the deficiency of DFT for description of lattice dynamics in correlated metallic systems, and predicts phonon dispersion and phonon density of states in very good agreement with available X-ray data and nuclear inelastic scattering. This benchmark between eDMFT and experiment will be important for data science-driven material design, in which DFT is being replaced by beyond DFT methods.