Dynamical exchange interaction from time-dependent spin density functional theory
Citation:
Maria Stamenova and Stefano Sanvito, Dynamical exchange interaction from time-dependent spin density functional theory, Physical Review B, 88, 10, 2013, 104423-Download Item:
PhysRevB.88.104423.pdf (Published (publisher's copy)) 2.453Mb
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 JS1?S2. 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.
Sponsor
Grant Number
European Union (EU)
E12480
Science Foundation Ireland (SFI)
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: SANVITO, STEFANO
Type of material:
Journal ArticleCollections:
Series/Report no:
Physical Review B88
10
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PhysicsSubject (TCD):
Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1103/PhysRevB.88.104423Licences: