Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case

Abstract

We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear system and to its self-consistent solutions. Moreover, we discuss how to include in the formalism the symmetry operations of the magnetic point group which require the time-reversal operator. We validate our implementation by comparison with the frozen phonon method in fcc Ni and in a monatomic ferromagnetic Pt wire.

7 pages, 2 figures, 2 tables

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials