Magnons in real materials from density-functional theory

Abstract

We present an implementation of the adiabatic spin-wave dynamics of Niu and Kleinman. This technique allows to decouple the spin and charge excitations of a many-electron system using a generalization of the adiabatic approximation. The only input for the spin-wave equations of motion are the energies and Berry curvatures of many-electron states describing frozen spin spirals. The latter are computed using a newly developed technique based on constrained density-functional theory, within the local spin density approximation and the pseudo-potential plane-wave method. Calculations for iron show an excellent agreement with experiments.

1 LaTeX file and 1 postscript figure

References in corpus (1)

• Linear Response Calculations of Spin Fluctuations

Cited by in corpus (24)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Magnetic Correlations at Graphene Edges
• Spin currents and spin dynamics in time-dependent density-functional theory
• Spin dynamics from time-dependent spin density-functional theory
• Exchange interactions and local moment fluctuation corrections in ferromagnets at finite temperatures based on non-collinear density-functional calculations
• Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials
• Frequency splitting of chiral phonons from broken time reversal symmetry in CrI${}_3$
• Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI${}_3$ two-dimensional magnets
• Spin dynamics from time-dependent density functional perturbation theory
• Exploring dynamical magnetism with time-dependent density-functional theory: from spin fluctuations to Gilbert damping
• Adiabatic dynamics of coupled spins and phonons in magnetic insulators
• Chern-number spin Hamiltonians for magnetic nano-clusters by DFT methods
• Implementation of Generalized Bloch Theorem Using Linear Combination of Pseudo-Atomic Orbitals
• Nonuniform grids for Brillouin zone integration and interpolation
• Chern Numbers for Spin Models of Transition Metal Nanomagnets
• Anomalous metallic state in quasi-two-dimensional BaNiS${}_2$
• Applied electric field on zigzag graphene nanoribbons: reduction of spin stiffness and appearance of spiral spin density waves
• Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix
• Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions -- a first principles study of MnBi
• Carrier-induced Antisymmetric-symmetric Tendencies of Spin Stiffness in Zigzag Graphene Nanoribbons
• First-principles Study of Spin-wave Excitations of 3$d$ Transition Metals with Linear Combination of Pseudo-atomic Orbitals
• Spin dynamics from a constrained magnetic Tight-Binding model
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles