Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals.

ABSTRACT: Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth compounds remains a formidable challenge. Here, we present a fully first-principles approach for calculating spin-wave spectra based on time-dependent (TD) density-functional perturbation theory (DFPT), using nonempirical Hubbard functionals. This approach is implemented in a general noncollinear formulation, enabling the study of magnons in both collinear and noncollinear magnetic systems. Unlike methods that rely on empirical Hubbard U parameters to describe the ground state, and Heisenberg Hamiltonians for describing magnetic excitations, the methodolo

SUBMITTER: Binci L 

PROVIDER: S-EPMC12003185 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature