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research article

Spin dynamics from time-dependent density functional perturbation theory

Gorni, Tommaso
•
Timrov, Iurii  
•
Baroni, Stefano
October 10, 2018
European Physical Journal B

We present a new method to model spin-wave excitations in magnetic solids, based on the Liouville-Lanczos approach to time-dependent density functional perturbation theory. This method avoids computationally expensive sums over empty states and naturally deals with the coupling between spin and charge fluctuations, without ever explicitly computing charge-density susceptibilities. Spin-wave excitations are obtained with one Lanczos chain per magnon wave-number and polarization, avoiding the solution of the linear-response problem for every individual value of frequency, as other state-of-the-art approaches do. Our method is validated by computing magnon dispersions in bulk Fe and Ni, resulting in agreement with previous theoretical studies in both cases, and with experiment in the case of Fe. The disagreement in the case of Ni is also comparable with that of previous computations.

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Type
research article
DOI
10.1140/epjb/e2018-90247-9
Web of Science ID

WOS:000447224400009

Author(s)
Gorni, Tommaso
Timrov, Iurii  
Baroni, Stefano
Date Issued

2018-10-10

Publisher

SPRINGER

Published in
European Physical Journal B
Volume

91

Issue

10

Start page

249

Subjects

Physics, Condensed Matter

•

Physics

•

neutron-scattering

•

magnetic excitations

•

linear-response

•

wave spectra

•

iron

•

nickel

•

metals

•

turbotddft

•

algorithms

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
December 13, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/152264
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