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

Urru A.
•
Dal Corso A.
2019
  • journal article

Periodico
PHYSICAL REVIEW. B
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.
DOI
10.1103/PhysRevB.100.045115
WOS
WOS:000475499700002
Archivio
http://hdl.handle.net/20.500.11767/102089
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85070222470
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.045115
https://arxiv.org/abs/1906.11673
Diritti
closed access
Soggetti
  • Density functional th...

  • Phonons

  • Magnetic materials

  • Pseudopotentials

  • Settore FIS/03 - Fisi...

Scopus© citazioni
5
Data di acquisizione
Jun 2, 2022
Vedi dettagli
Web of Science© citazioni
10
Data di acquisizione
Mar 18, 2024
Visualizzazioni
5
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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