Microscopic Theory for Coupled Atomistic Magnetization and Lattice Dynamics

Abstract

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known inter-atomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double anti-ferromagnetic materials, as well as, charge density waves induced by a non-uniform spin structure are given. In the final parts, a set of coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and damped driven mechanical oscillator for the ...

22 pages, including 7 pages of Appendix and references, 6 figures

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• Modeling coupled spin and lattice dynamics
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• Microscopic Theory of Ultrafast Out-of-Equilibrium Dynamics in Magnetic Insulators. Unraveling the Magnon-Phonon Coupling
• Vibrationally Induced Magnetism in Supramolecular Aggregates
• Chiral Phonons Enhance Ferromagnetism
• Unified framework of the microscopic Landau-Lifshitz-Gilbert equation and its application to Skyrmion dynamics
• Should it really be that hard to model the chirality induced spin selectivity effect?
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• Spin-lattice couplings in $3d$ ferromagnets: analysis from first-principles
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• Electronically Mediated Magnetic Anisotropy in Vibrating Magnetic Molecules
• Unraveling the connection between high-order magnetic interactions and local-to-global spin Hamiltonian in non-collinear magnetic dimers
• Aharonov Bohm Effect in Voltage Dependent Molecular Spin Dimer Switch