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

Abstract

We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice Hamiltonian where the bilinear magnetic term is expanded to second order in displacement, and all parameters are computed using density functional theory. The effect of first-order spin-lattice coupling on the magnon and phonon dispersion in bcc Fe is reported as an example, and is seen to be in good agreement with previous simulations performed with an empirical potential approach. In addition, we also illustrate the abilities of our method on a more conceptual level, by exploring dissipation-free spin and lattice motion in small magnetic clusters (a dimer, trimer and quadmer). Our method opens the door for quantitative description and understanding of the microscopic origin of many fundamental phenomena of contemporary interest, such as ultrafast demagnetization, magnetocalorics, and spincaloritronics.

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• Atomistic spin model simulations of magnetic nanomaterials
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Cited by in corpus (28)

• Phono-magnetic analogs to opto-magnetic effects
• Relativistic exchange interactions in CrX${}_3$ (X=Cl, Br, I) monolayers
• Prediction of a Giant Magnetoelectric Cross-Caloric Effect Around a Tetracritical Point in Multiferroic SrMnO${}_3$
• Spin-lattice couplings in two-dimensional CrI${}_3$ from first-principles study
• Modeling coupled spin and lattice dynamics
• Sum-frequency excitation of coherent magnons
• Angular momentum transfer via relativistic spin-lattice coupling from first principles
• Size and temperature dependent magnetization of iron nanoclusters
• Ultrafast Demagnetization through Femtosecond Generation of Non-thermal Magnons
• Density Functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures
• Exchange coupling constants at finite temperature
• Indirect Exchange Interaction Leads to Large Lattice Contribution to Magnetocaloric Entropy Change
• Phase stability of Fe from first-principles: atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration
• Rotationally invariant formulation of spin-lattice coupling in multi-scale modeling
• Heat-conserving three-temperature model for ultrafast demagnetization of 3d ferromagnets
• Microscopic Theory of Ultrafast Out-of-Equilibrium Dynamics in Magnetic Insulators. Unraveling the Magnon-Phonon Coupling
• Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi
• Spin-lattice interaction parameters from first principles: theory and implementation
• Calculating spin-lattice interactions in ferro- and antiferromagnets: the role of symmetry, dimension and frustration
• A High-Performance Implementation of Atomistic Spin Dynamics Simulations on x86 CPUs
• Spin-lattice couplings in $3d$ ferromagnets: analysis from first-principles
• Unveiling Mysteries of GdRu${}_2$Si${}_2$: 3D Magnetism in a layered like Magnet
• A spin-rotation mechanism of Einstein-de Haas effect based on a ferromagnetic disk
• Single crystal studies and electronic structure investigation of a room-temperature semiconductor NaMnAs
• Collective Symplectic Integrators on $S_2^N\times T^{\ast }{\mathbb{R}}^M$
• Chiral Phonons Arising From Chirality-Selective Magnon-Phonon Coupling
• Development of a magnetic interatomic potential for cubic anti-ferromagnets: the case of NiO
• Mode-Dependent Phonon Relaxation in fcc Ni: Insights from Molecular Dynamics Simulations with Frozen-Trajectory Excitations