相关论文: A Fully Ab-Initio Spin-Lattice Dynamics Framework …
Atomic-scale modeling of magnetic materials requires precise treatment of coupled spin-lattice degrees of freedom (DOFs). Traditional spin-lattice dynamics (SLD), employing Newtonian equation for lattice evolution and the…
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…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…
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 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…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
{\it Ab initio\} calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi-)harmonic approximation (i.e., assuming non-interacting phonons with infinite lifetimes), but it remains…
Ultrafast magnetization dynamics are governed by energy flow between electronic, magnetic, and lattice degrees of freedom. A quantitative understanding of these dynamics must be based on a model that agrees with experimental results for all…
In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting…
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…
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…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
We formulate a new scheme to study the combined magnetization and lattice dynamics in magnets, so-called magnetoelastics. The coupling between magnetization and lattice are considered through an expansion of electron-phonon coupling, while…
Supersolidity and magnetism are fundamental phenomena characterizing strongly correlated states of matter. Here, we unveil a mechanism that establishes a direct connection between these quantum regimes and can be experimentally accessed in…
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 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…
Spin-orbit entangled pseudospins hold promise for a wide array of exotic magnetism ranging from a Heisenberg antiferromagnet to a Kitaev spin liquid depending on the lattice and bonding geometry, but many of the host materials suffer from…
All-optical spin switching is a potential trailblazer for information storage and communication at an unprecedented fast rate and free of magnetic fields. However, the current wisdom is largely based on semiempirical models of effective…
We adapted the SWAP molecular dynamics algorithm for use in lattice Ising spin models. We dressed the spins with a randomly distributed length and we alternated long-range spin exchanges with conventional single spin flip Monte Carlo…