English

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

Computational Physics 2019-07-24 v1 Materials Science

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.

Keywords

Cite

@article{arxiv.1906.11673,
  title  = {Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case},
  author = {Andrea Urru and Andrea Dal Corso},
  journal= {arXiv preprint arXiv:1906.11673},
  year   = {2019}
}

Comments

7 pages, 2 figures, 2 tables