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Register a new userModeling coupled spin and lattice dynamics
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A unified model of molecular and atomistic spin dynamics is presented enabling simulations both in microcanonical and canonical ensembles without the necessity of additional phenomenological spin damping. Transfer of energy and angular momentum between the lattice and the spin systems is achieved by a coupling term based upon the spin-orbit interaction. The characteristic spectra of the spin and phonon systems are analyzed for different coupling strength and temperatures. The spin spectral density shows magnon modes together with the uncorrelated noise induced by the coupling to the lattice. The effective damping parameter is investigated showing an increase with both coupling strength and temperature. The model paves the way to understanding magnetic relaxation processes beyond the phenomenological approach of the Gilbert damping and the dynamics of the energy transfer between lattice and spins.
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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 ...
We report first principles calculations of the structural parameters and phonon dispersion of the tetragonal non-centrosymmetric heavy fermion compound CeAuAl$_3$. Taking into account weak magnetoelastic interactions of the rare-earth (RE) ions with the spectrum of phonons, we obtain an analytical expression for the hybridization of quadrupole excitations and phonons from the poles of the one-phonon Green-function. In the paramagnetic phase, we predict the formation of mixed modes that may be observed by inelastic neutron scattering. Our results show that magnetoelastic interactions, albeit being moderate, play an important role in CeAuAl$_3$. This suggests that magnetoelastic interactions may be equally important in a wide range of related compounds.
A data-driven framework is presented for building magneto-elastic machine-learning interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The magneto-elastic ML-IAPs are constructed by coupling a collective atomic spin model with an ML-IAP. Together they represent a potential energy surface from which the mechanical forces on the atoms and the precession dynamics of the atomic spins are computed. Both the atomic spin model and the ML-IAP are parametrized on data from first-principles calculations. We demonstrate the efficacy of our data-driven framework across magneto-structural phase transitions by generating a magneto-elastic ML-IAP for {alpha}-iron. The combined potential energy surface yields excellent agreement with first-principles magneto-elastic calculations and quantitative predictions of diverse materials properties including bulk modulus, magnetization, and specific heat across the ferromagnetic-paramagnetic phase transition.
We investigate the dynamics of two coupled vortices driven by spin transfer. We are able to independently control with current and perpendicular field, and to detect, the respective chiralities and polarities of the two vortices. For current densities above $J=5.7*10^7 A/cm^2$, a highly coherent signal (linewidth down to 46 kHz) can be observed, with a strong dependence on the relative polarities of the vortices. It demonstrates the interest of using coupled dynamics in order to increase the coherence of the microwave signal. Emissions exhibit a linear frequency evolution with perpendicular field, with coherence conserved even at zero magnetic field.
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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