2023/11/01 by Ramon Cardias, Cardias, Ramon, Simon Streib +17
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism
paper · pdf · doi:10.48550/arxiv.2311.00765
openalex publication_date 2023/11/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged self-consistent electronic structure at every time step. By doing so, this method allows us to explore limits where the physics described by a parameterized spin-lattice Hamiltonian is no longer accurate. We demonstrate how the lattice dynamics is strongly influenced by the underlying magnetic configuration, where disorder is able to induce significant lattice distortions. The presented method requires significantly less computational resources than ab initio methods, such as time-dependent density functional theory (TD-DFT). Compared to parameterized Hamiltonian-based methods, it also describes more accurately the dynamics of the coupled spin and lattice degrees of freedom, which becomes important outside of the regime of small lattice and spin fluctuations.