Spin-lattice couplings in $3d$ ferromagnets: analysis from first-principles

Abstract

Magnetoelasticity plays a crucial role in numerous magnetic phenomena, including magnetocalorics, magnon excitation via acoustic waves, and ultrafast demagnetization/Einstein-de Haas effect. Despite a long-standing discussion on anisotropy-mediated magnetoelastic interactions of relativistic origin, the exchange-mediated magnetoelastic parameters within an atomistic framework have only recently begun to be investigated. As a result, many of their behaviors and values for real materials remain poorly understood. Therefore, by using a proposed simple modification of the embedded cluster approach that reduces the computational complexity, we critically analyze the properties of exchange-mediated spin-lattice coupling parameters for elemental $3d$ ferromagnets (bcc Fe, fcc Ni, and fcc Co), comparing methods used for their extraction and relating their realistic values to symmetry considerations and orbitally-decomposed contributions. Additionally, we investigate the effects of noncollinearity (spin temperature) and applied pressure on these parameters. For Fe, we find that single-site rotations, associated with spin temperatures around $\sim 100$ K, induce significant modifications, particularly in Dzyaloshinskii-Moriya-type couplings; in contrast, such interactions in Co and Ni remain almost configuration independent. Moreover, we demonstrate a notable change in the exchange-mediated magnetoelastic constants for Fe under isotropic contraction. Finally, the conversion between atomistic, quantum-mechanically derived parameters and the phenomenological magnetoelastic theory is discussed, which can be an useful tool towards larger and more realistic dynamics simulations involving coupled subsystems.

References in corpus (57)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
• A method for atomistic spin dynamics simulations: implementation and examples
• The Ultrafast Einstein-De Haas Effect
• Polarized phonons carry the missing angular momentum in femtosecond demagnetization
• Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics
• Magnon-phonon interactions in magnetic insulators
• Magneto-elastic modes and lifetime of magnons in thin yttrium-iron garnet films
• First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
• Thermal Hall Effect Induced by Magnon-Phonon Interactions
• Coherent elastic excitation of spin waves
• Exchange interaction parameters and adiabatic spin-wave spectra of ferromagnets: A "renormalized magnetic force theorem"
• Calculation of the exchange constants of the Heisenberg model in the plane-wave based methods using the Green's function approach
• Theory of Out-of-Equilibrium Ultrafast Relaxation Dynamics in Metals
• Nonreciprocal Dzyaloshinskii-Moriya magnetoacoustic waves
• Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe
• Advances in coherent coupling between magnons and acoustic phonons
• Relativistic exchange interactions in CrX${}_3$ (X=Cl, Br, I) monolayers
• Damping of magnetization dynamics by phonon pumping
• General method for atomistic spin-lattice dynamics with first principles accuracy
• Chiral Phonon Transport Induced by Topological Magnons
• Magnetic susceptibility, exchange interactions and spin-wave spectra in the local spin density approximation
• Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study
• Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study
• Fermi Surface and Electron Correlation Effects of Ferromagnetic Iron
• Effective spin model in momentum space: Toward a systematic understanding of multiple-$Q$ instability by momentum-resolved anisotropic exchange interactions
• Magnetic structure of Fe, Mn, and Cr clusters supported on Cu(111)
• Quantum-accurate magneto-elastic predictions with classical spin-lattice dynamics
• Interatomic exchange coupling of BCC iron
• Exchange interactions and magnetic force theorem
• Angular Momentum Conservation and Phonon Spin in Magnetic Insulators
• Quantum many-body dynamics of the Einstein-de Haas effect
• Spin-lattice couplings in two-dimensional CrI${}_3$ from first-principles study
• Modeling coupled spin and lattice dynamics
• Microscopic Theory for Coupled Atomistic Magnetization and Lattice Dynamics
• Non-local Gilbert damping tensor within the torque-torque correlation model
• First-principles Dzyaloshinskii-Moriya interaction in a non-collinear framework
• High pressure tuning of magnon-polarons in the layered antiferromagnet FePS${}_3$
• Spin-lattice model for cubic crystals
• Theory of non-collinear interactions beyond Heisenberg exchange; applications to bcc Fe
• Spin-orbit coupling effect in (Ga,Mn)As films: anisotropic exchange interactions and magnetocrystalline anisotropy
• Atomistic Simulation of Phonon and Magnon Thermal Transport across the Ferro-Paramagnetic Transition
• Exchange-striction driven ultrafast nonthermal lattice dynamics in NiO
• Essential model parameters for nonreciprocal magnons in multisublattice systems
• Impulsive Fermi magnon-phonon resonance in antiferromagnetic $Co{F}_2$
• Magnetism and ultra-fast magnetization dynamics of Co and CoMn alloys at finite temperature
• Spin exchange Hamiltonian and topological degeneracies in elemental gadolinium
• Influence of non-local damping on magnon properties of ferromagnets
• Indirect Exchange Interaction Leads to Large Lattice Contribution to Magnetocaloric Entropy Change
• Rotationally invariant formulation of spin-lattice coupling in multi-scale modeling
• Heat-conserving three-temperature model for ultrafast demagnetization of 3d ferromagnets
• Spin-lattice interaction parameters from first principles: theory and implementation
• Magnetism in AV3Sb5 (Cs, Rb, K): Origin and Consequences for the Strongly Correlated Phases
• Calculating spin-lattice interactions in ferro- and antiferromagnets: the role of symmetry, dimension and frustration
• Magnetism in AV3Sb5 (A = Cs, Rb, K): Complex Landscape of the Dynamical Magnetic Textures
• Low temperature heat capacity of Fe_{1-x}Ga_{x} alloys with large magneostriction
• Phonon-induced renormalization of exchange interactions in metallic two-dimensional magnets

Cited by in corpus (3)

• General spin models from noncollinear spin density functional theory and spin-cluster expansion
• Development of a magnetic interatomic potential for cubic anti-ferromagnets: the case of NiO
• Chiral Phonons Arising From Chirality-Selective Magnon-Phonon Coupling