General method for atomistic spin-lattice dynamics with first-principles accuracy

2018/04/30 by Johan Hellsvik, Danny Thonig, Klas Modin +5 · 81 citations
Materials Science · Physics and Astronomy · #Angular momentum #Angular momentum coupling #Angular momentum operator #Classical mechanics #Condensed matter physics #Degrees of freedom (physics and chemistry) #Demagnetizing field #Electron #Lattice (music) #Magnetic and transport properties of perovskites and related materials #Magnetic field #Magnetic moment #Magnetic properties of thin films #Magnetization #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Spin engineering #Spin polarization #Statistical physics #Total angular momentum quantum number #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.99.104302

published in Physical review. B./Physical review. B 99(10) (American Physical Society)

openalex created_date 2018/04/13 · arxiv created 2018/07/09 · openalex publication_date 2019/03/15 · arxiv updated 2019/03/18 · openalex updated_date 2026/08/06

Abstract

Conservation of angular momentum implies that when a material changes its magnetic state, the resulting change in angular momentum must appear in some other form. In materials, the atomic magnetic moment and lattice degrees of freedom are coupled through the electronic subsystem. Here, the authors present a computationally efficient and general first-principles based method for spin-lattice simulations, opening the door for quantitative description and understanding of the microscopic origin of ultrafast demagnetization, magnetocalorics, and spincaloritronics.

Citations

• Phonons and related crystal properties from density-functional perturbation theory
• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Coupling of phonons and spin waves in a triangular antiferromagnet
• Colossal magnon-phonon coupling in multiferroicEu0.75Y0.25MnO3
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Resonant inelastic x-ray scattering studies of elementary excitations
• Reinventing atomistic magnetic simulations with spin-orbit coupling

Cited by

• Symmetry-Selective Topological Magnon Engineering by Phonon Angular Momentum

Related

• Coupled spin-lattice dynamics from the tight-binding electronic structure
• Atomistic Coupling between Magnetization and Lattice Dynamics from First Principles
• A method for atomistic spin dynamics simulations: implementation and examples
• A Machine-Learned Spin-Lattice Potential for Dynamic Simulations of Defective Magnetic Iron
• Atomistic spin model simulations of magnetic nanomaterials