2024/01/01 by Robin Bajaj, Seung‐Cheol Lee, Bajaj, Robin +7
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena
paper · pdf · doi:10.48550/arxiv.2401.00714
openalex publication_date 2024/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Magnetization dynamics in magnetic materials are well described by the modified semiclassical Landau-Lifshitz-Gilbert (LLG) equation, which includes the magnetic damping α and the magnetic moment of inertia I tensors as key parameters. Both parameters are material-specific and physically represent the time scales of damping of precession and nutation in magnetization dynamics. α and I can be calculated quantum mechanically within the framework of the torque-torque correlation model. The quantities required for the calculation are torque matrix elements, the real and imaginary parts of the Green's function and its derivatives. Here, we calculate these parameters for the elemental magnets such as Fe, Co and Ni in an ab initio framework using density functional theory and Wannier functions. We also propose a method to calculate the torque matrix elements within the Wannier framework. We demonstrate the effectiveness of the method by comparing it with the experiments and the previous ab initio and empirical studies and show its potential to improve our understanding of spin dynamics and to facilitate the design of spintronic devices.