Research data for "Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids"
收藏figshare.manchester.ac.uk2024-02-23 更新2025-01-15 收录
下载链接：
https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Impact_of_Finite_Phonon_Lifetimes_on_the_Spin_Dynamics_of_Single-Molecule_Magnets_/22148963/1
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资源简介：
This dataset contains the optimised crystalline geometry of [Dy(bbpen)Br], the phonon spectra obtained using a 2x2x1 supercell, the third-order force constants, the ab-initio calculated phonon lifetimes, and the magnetic relaxation rate calculations. These data allow us to understand the influence of phonon-phonon scattering on phonon linewidth, and how this influences magnetic relaxation.
本数据集包含[Dy(bbpen)Br]的优化晶体几何结构、使用2x2x1超胞获得的声子光谱、三阶力常数、基于第一性原理计算的声子寿命，以及磁弛豫速率的计算结果。这些数据使我们能够理解声子-声子散射对声子线宽的影响，及其对磁弛豫的潜在影响。
提供机构：
University of Manchester
