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Spin dynamics from time-dependent density functional perturbation theory

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Abstract

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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Author notes

  1. Tommaso Gorni

    Present address: Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC), Sorbonne Université, CNRS, IRD, MNHN, 4 place Jussieu, 75005, Paris, France

  2. Iurii Timrov

    Present address: Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland

Authors and Affiliations

  1. Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136, Trieste, Italy

    Tommaso Gorni, Iurii Timrov & Stefano Baroni

  2. CNR-IOM DEMOCRITOS Simulation Center, 34136, Trieste, Italy

    Stefano Baroni

Authors
  1. Tommaso Gorni
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  2. Iurii Timrov
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  3. Stefano Baroni
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Corresponding author

Correspondence to Stefano Baroni.

Additional information

Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.

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Gorni, T., Timrov, I. & Baroni, S. Spin dynamics from time-dependent density functional perturbation theory. Eur. Phys. J. B 91, 249 (2018). https://doi.org/10.1140/epjb/e2018-90247-9

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