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.

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

Dal Corso A
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.
2019
Istituto Officina dei Materiali - IOM -
Inglese
100
4
http://www.scopus.com/inward/record.url?eid=2-s2.0-85070222470&partnerID=q2rCbXpz
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1
info:eu-repo/semantics/article
262
Urru A.; Dal Corso A.
01 Contributo su Rivista::01.01 Articolo in rivista
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/410188
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