Year: 2013
Type: article
Abstract: We report on ab initio time-dependent spin-dynamics simulations for a two-center magnetic molecular complex within the framework of the time-dependent noncollinear spin-density functional theory. In particular, we discuss how the dynamical behavior of the ab initio spin-density in the time domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction $J{\mathrm{S}}_{1}\ifmmode\cdot\else\textperiodcentered\fi{}{\mathrm{S}}_{2}$. By analyzing individual localized-spin trajectories, extracted from the spin-density evolution, we demonstrate a practical method for evaluating the effective Heisenberg exchange coupling constant $J$ from first-principles simulations. We find that $J$, extracted in such a dynamical way, agrees quantitatively with that calculated by the standard density functional theory broken-symmetry scheme.
Source: Physical Review B
Authors: Maria Stamenova, Stefano Sanvito
Institution: Trinity College Dublin
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2029978529