General method for atomistic spin-lattice dynamics with first-principles accuracy

Conservation of angular momentum implies that when a material changes its magnetic state, the resulting change in angular momentum must appear in some other form. In materials, the atomic magnetic moment and lattice degrees of freedom are coupled through the electronic subsystem. Here, the authors present a computationally efficient and general first-principles based method for spin-lattice simulations, opening the door for quantitative description and understanding of the microscopic origin of ultrafast demagnetization, magnetocalorics, and spincaloritronics.