Theory of Local Dynamical Magnetic Susceptibilities from the Korringa-Kohn-Rostoker Green Function Method

TL;DR

This paper introduces a first-principles real-space method within time-dependent density functional theory and Korringa-Kohn-Rostoker Green function formalism to accurately compute local dynamical magnetic susceptibilities, ensuring the correct Goldstone mode.

Contribution

It develops a novel scheme to determine the effective Coulomb potential for preserving spin-invariance in dynamical susceptibilities within a Green function framework.

Findings

Analyzed spin dynamics of 3d adatoms and dimers on Cu(001).

Explored decay mechanisms to particle-hole pairs.

Validated the method's ability to capture Goldstone mode preservation.

Abstract

Within the framework of time-dependent density functional theory combined with the Korringa-Kohn-Rostoker Green function formalism, we present a real space methodology to investigate dynamical magnetic excitations from first-principles. We set forth a scheme which enables one to deduce the correct effective Coulomb potential needed to preserve the spin-invariance signature in the dynamical susceptibilities, i.e. the Goldstone mode. We use our approach to explore the spin dynamics of 3d adatoms and different dimers deposited on a Cu(001) with emphasis on their decay to particle-hole pairs.