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We developed a method which performs the coupled adiabatic spin and latticedynamics based on the tight-binding electronic structure model, where theintrinsic magnetic field and ionic forces are calculated from the convergedself-consistent electronic structure at every time step. By doing so, thismethod allows us to explore limits where the physics described by aparameterized spin-lattice Hamiltonian is no longer accurate. We demonstratehow the lattice dynamics is strongly influenced by the underlying magneticconfiguration, where disorder is able to induce significant latticedistortions. The presented method requires significantly less computationalresources than ab initio methods, such as time-dependent density functionaltheory (TD-DFT). Compared to parameterized Hamiltonian-based methods, it alsodescribes more accurately the dynamics of the coupled spin and lattice degreesof freedom, which becomes important outside of the regime of small lattice andspin fluctuations.

Coupled spin-lattice dynamics from the tight-binding electronic structure