Reinventing atomistic magnetic simulations with spin-orbit coupling

Perera, Dilina; Eisenbach, Markus; Nicholson, Don M.; Stocks, G. M.; Landau, D. P.

doi:10.1103/physrevb.93.060402

Cited by 45 publications

(57 citation statements)

References 46 publications

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“…In this context, issues related to the treatment of spin-orbit coupling were discussed recently by Perera et al in Ref. [19]. In particular, they showed that the exchange interaction on its own is not sufficient to simulate correctly the transfer of energy from the lattice to the spins.…”

Section: Equations For Atomistic Spin Dynamicsmentioning

confidence: 99%

“…Beaujouan et al added both one-site and two-site anisotropic energies and applied SD-MD to the study of cobalt nanosystems, recovering magnetostriction properties [18]. More recently, Perera et al [19,20] explored this coupling method to investigate the mutual influence of phonons and magnons on their respective frequency spectra and lifetimes in ferromagnetic bcc iron.…”

Section: Introductionmentioning

confidence: 99%

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Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics

Tranchida

Plimpton

Thibaudeau

et al. 2018

Journal of Computational Physics

114

107

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A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account of how magneto-mechanical potentials can be used to perform a proper coupling between spin and lattice degrees of freedom. A symplectic numerical integration algorithm is then presented which combines the Suzuki-Trotter decomposition for non-commuting variables and conserves the geometric properties of the equations of motion. The numerical accuracy of the serial implementation was assessed by verifying that it conserves the total energy and the norm of the total magnetization up to second order in the timestep size. Finally, a very general parallel algorithm is proposed that allows large spin-lattice systems to be efficiently simulated on large numbers of processors without degrading its mathematical accuracy. Its correctness as well as scaling efficiency were tested for realistic coupled spin-lattice systems, confirming that the new parallel algorithm is both accurate and efficient.

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Section: Equations For Atomistic Spin Dynamicsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics

Tranchida

Plimpton

Thibaudeau

et al. 2018

Journal of Computational Physics

114

107

View full text Add to dashboard Cite

show abstract

“…An accurate depiction of spin-orbit interactions can be potentially achieved with the use of Hubbard-like Hamiltonians as the foundation for deriving the equations of motion [46]. A phenomenological approach for modeling spin-orbit interactions in MD-SD has also been recently proposed [39], but was not adopted in this study due to its computationally demanding nature.…”

Section: Methodsmentioning

confidence: 99%

“…The parameterization developed by Ma et al [34] has since been successfully adopted to investigate various phenomena in bcc iron such as magneto-volume effects [35], vacancy formation and migration [36,37], and external magnetic field effects [38]. Moreover, the method has been recently extended by incorporating spin-orbit interactions to facilitate the dynamic exchange of angular momentum between the lattice and spin subsystems [39]. This, in particular, extends the applicability of MD-SD to accurate modeling of non-equilibrium processes.…”

Section: Introductionmentioning

confidence: 99%

Collective dynamics in atomistic models with coupled translational and spin degrees of freedom

et al. 2017

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Using an atomistic model that simultaneously treats the dynamics of translational and spin degrees of freedom, we perform combined molecular and spin dynamics simulations to investigate the mutual influence of the phonons and magnons on their respective frequency spectra and lifetimes in ferromagnetic bcc iron. By calculating the Fourier transforms of the space-and time-displaced correlation functions, the characteristic frequencies and the linewidths of the vibrational and magnetic excitation modes were determined. Comparison of the results with that of the standalone molecular dynamics and spin dynamics simulations reveal that the dynamic interplay between the phonons and magnons leads to a shift in the respective frequency spectra and a decrease in the lifetimes. Moreover, in the presence of lattice vibrations, additional longitudinal magnetic excitations were observed with the same frequencies as the longitudinal phonons.

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“…A parameterized spin-lattice model for bcc iron developed by Ma et al [1] has been subjected to a number of subsequent studies targeted towards understanding the dynamical behavior, including vacancy formation and migration [7,8], and phonon-magnon interactions [9,10]. Moreover, the model has been recently extended by incorporating spin-orbit interactions [11], which, in particular, extends its applicability to accurate modeling of non-equilibrium dynamical processes.…”

Section: Introductionmentioning

confidence: 99%

Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study

2016

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Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin only) simulations show that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of the interatomic potential.

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Reinventing atomistic magnetic simulations with spin-orbit coupling

Cited by 45 publications

References 46 publications

Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics

Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics

Collective dynamics in atomistic models with coupled translational and spin degrees of freedom

Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study

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