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

Articolo
Data di Pubblicazione:
2019
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.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
-
Elenco autori:
DAL CORSO, Andrea
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/410188
Pubblicato in:
PHYSICAL REVIEW. B
Journal
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http://www.scopus.com/inward/record.url?eid=2-s2.0-85070222470&partnerID=q2rCbXpz
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