Related papers: General method for atomistic spin-lattice dynamics…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…
We study the Fe/W(110) monolayer system through a combination of first principles calculations and atomistic spin dynamics simulations. We focus on the dispersion of the spin waves parallel to the [001] direction. Our results compare…
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…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
A scheme is presented to calculate on a first-principles level the spin-lattice coupling (SLC) parameters needed to perform combined molecular-spin dynamics (MSD) simulations. By treating changes to the spin configuration and atomic…
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…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
In the spirit of multi-scale modeling, we develop a theoretical framework for spin-lattice coupling that connects, on the one hand, to ab initio calculations of spin-lattice coupling parameters and, on the other hand, to the magneto-elastic…
Magnetic materials play a key role in the contemporary industry, providing unique features with a wide application potential. To study physical phenomena and design new materials, it is important to possess an appropriate tool, a model…
In this work, we leverage atomistic spin-lattice simulations to examine how magnetic interactions impact the propagation of sound waves through a ferromagnetic material. To achieve this, we characterize the sound wave velocity in BCC iron,…
Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…
We study the dynamics of spin-1 atoms in a periodic optical-lattice potential and an external magnetic field in a quantum quench scenario where we start from a superfluid ground state in a shallow lattice potential and suddenly raise the…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
We present a methodology based on the N\'{e}el model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and…
Spin relaxation, dephasing and diffusion are at the heart of spin-based information technology. Accurate theoretical approaches to simulate spin lifetimes ($\tau_s$), determining how fast the spin polarization and phase information will be…
We develop a fully first-principles approach for spin dynamics based on density functional perturbation theory. We demonstrate that the magnon wavefunction can be expressed by a set of electronic wavefunctions obtained from the…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…