Dynamical Exchange Interaction From Time-Dependent Spin Density Functional Theory

Abstract

We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of the {\it ab initio} spin-density in the time-domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction $J\vcr{S}_1\cdot \vcr{S}_2$. By analyzing individual localized-spin trajectories, extracted from the spin-density evolution, we demonstrate a novel method for evaluating the effective Heisenberg exchange coupling constant, $J$, from first principles simulations. We find that $J$, extracted in such a new dynamical way, agrees quantitatively to that calculated by the standard density functional theory broken-symmetry scheme.

12 pages, 13 figures

References in corpus (4)

• A method for atomistic spin dynamics simulations: implementation and examples
• Ultra-fast spin dynamics: the effect of colored noise
• Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory
• Exchange parameters from approximate self-interaction correction scheme

Cited by in corpus (3)

• Ab initio dynamical exchange interactions in frustrated anti-ferromagnets
• Ultrafast reduction in exchange interaction by a laser pulse: Alternative path to femtomagnetism
• Spin dynamics of Mn impurities and their bound acceptors in GaAs