Reinventing atomistic magnetic simulations with spin-orbit coupling

Abstract

We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its foundation is the inclusion of the local magnetic anisotropies that arise as a consequence of the lattice symmetry breaking due to phonons or defects. We demonstrate that our extension enables the exchange of angular momentum between the atomic and spin subsystems, which is critical to the challenges arising in the study of fluctuations and non-equilibrium processes in complex, natural, and engineered magnetic materials.

References in corpus (7)

• Molecular Dynamics Study of Self-Diffusion in Zr
• Fast spin dynamics algorithms for classical spin systems
• Algorithm for molecular dynamics simulations of spin liquids
• Magnetocrystalline Anisotropy Energy of Transition Metal Thin Films: A Non-perturbative Theory
• Spin waves in paramagnetic BCC iron: spin dynamics simulations
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Cited by in corpus (18)

• Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics
• General method for atomistic spin-lattice dynamics with first principles accuracy
• Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study
• Dynamic Simulation of Structural Phase Transitions in Magnetic Iron
• Modeling coupled spin and lattice dynamics
• Collective dynamics in atomistic models with coupled translational and spin degrees of freedom
• Spin-lattice model for cubic crystals
• The Dynamics of Magnetism in Fe-Cr Alloys with Cr Clustering
• Angular momentum transfer via relativistic spin-lattice coupling from first principles
• Ultrafast Demagnetization through Femtosecond Generation of Non-thermal Magnons
• Rotationally invariant formulation of spin-lattice coupling in multi-scale modeling
• Low-temperature Atomistic Spin Relaxation and Non-equilibrium Intensive Properties Using Steepest-Entropy-Ascent Quantum-Inspired Thermodynamics Modeling
• Spin-lattice interaction parameters from first principles: theory and implementation
• Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study
• Calculating spin-lattice interactions in ferro- and antiferromagnets: the role of symmetry, dimension and frustration
• Einstein-de Haas effect: a bridge linking mechanics, magnetism, and topology
• A spin-rotation mechanism of Einstein-de Haas effect based on a ferromagnetic disk
• Collective Symplectic Integrators on $S_2^N\times T^{\ast }{\mathbb{R}}^M$