First-principle studies of permanent-magnet materials

S. S. Jaswal, R. F. Sabiryanov

Research output: Contribution to journalConference articlepeer-review

1 Scopus citations


First-principle electronic structure studies complement experimental research on hard-magnet materials. Since the discovery of Nd2Fe14B in 1984, the research in this area has been concentrated on T(Fe,Co)-rich rare-earth compounds such as RT12 and R2T17 and exchange coupled hard/soft phases. Self-consistent spin-polarized electronic structure calculations are carried out for the sequence YFe2 → YFe3 → Y2Fe17 → YFe12 to study the variation of the magnetization and Curie temperature as a function of the Fe concentration. Calculations are performed for R2T17 systems which show significant improvements in their Curie temperatures with interstitial and substitutional modifications. The calculated results are compared with the available experimental data. Computer simulations are carried out for FePt/Fe and SmCo5/Co1-xFex hard/soft multilayers.

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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