論文

2018年12月1日

Temperature-dependent phonon spectra of magnetic random solid solutions

npj Computational Materials
  • Yuji Ikeda
  • ,
  • Fritz Körmann
  • ,
  • Biswanath Dutta
  • ,
  • Abel Carreras
  • ,
  • Atsuto Seko
  • ,
  • Jörg Neugebauer
  • ,
  • Isao Tanaka

4
1
開始ページ
UNSP 7
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1038/s41524-018-0063-1
出版者・発行元
Nature Publishing Group

A first-principles-based computational tool for simulating phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants due to magnetic excitations as well as due to chemical disorder into account. The developed approach correctly predicts the experimentally observed unusual phonon hardening of a transverse acoustic mode in Fe-Pd an Fe-Pt Invar alloys with increasing temperature. This peculiar behavior, which cannot be explained within a conventional harmonic picture, turns out to be a consequence of thermal magnetic fluctuations. The proposed methodology can be straightforwardly applied to a wide range of materials to reveal new insights into physical behaviors and to design materials through computation, which were not accessible so far.

リンク情報
DOI
https://doi.org/10.1038/s41524-018-0063-1
URL
http://repository.kulib.kyoto-u.ac.jp/dspace/handle/2433/234600
ID情報
  • DOI : 10.1038/s41524-018-0063-1
  • ISSN : 2057-3960
  • SCOPUS ID : 85042699761

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