G. Rignanese

First-Principles Spin-Lattice Coupling from Downfolded Electron-Phonon Interaction

We present a method to calculate spin-phonon coupling parameters from first-principles perturbation theory by downfolding the electron-phonon coupling (EPC). We exploit the localized nature of magnetic moments and atomic displacements by working in the Wannier representation of the electronic Hamiltonian and the EPC ma...