论文标题
相关驱动的声子异常
Correlation Driven Phonon Anomalies in Bulk FeSe
论文作者
论文摘要
我们研究了铁超导体FESE的晶格动力学，并解决了基本问题，即在金属系统中，适当描述了对声子分散和状态的声子密度的磁性波动的重要性。我们表明，密度功能理论（DFT）+嵌入式动力学平均场理论（EDMFT）功能方法，真正捕获了当地波动的波动，在很大程度上消除了DFT的缺乏，以描述相关金属系统中的晶格动态，并预测具有良好状态和良好状态的X-rastic Data和Nocication Data和Nocical nocAdic Data的良好状态。 EDMFT和实验之间的基准对于数据科学驱动的材料设计将很重要，其中DFT被超越DFT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.
