Theoretical calculations for magnetic property of FeRh inter-metallic compound with site-exchange defects

Yasunori Kaneta, Shiori Ishino, Ying Chen, Shuichi Iwata, Akihiro Iwase

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

To clarify the relationship between a magnetic property and a defect structure in FeRh inter-metallic compound theoretically, energy band calculations are performed based on the density functional theory. Under the assumption that the majority of defect structure is a type of siteexchanged one between Fe and Rh atoms, total energy for various magnetic structures is evaluated within a super-cell of 2 × 2 × 2 cubic cells. Due to the site-exchange defect pair of nearest neighbor Fe and Rh atoms in 12.5%/f.u. (f.u.: formula unit) density, the total energy increases by 1.91 eV/pair in the anti-ferromagnetic structure and 0.88eV/pair in the ferromagnetic structure. Although the anti-ferromagnetic structure is the stable state at low temperatures in defect-free FeRh, it becomes unstable with an amount of the site-exchange defect density. Threshold defect density to stabilize ferromagnetic state is estimated to be 0.8%/f.u. This phenomenon is expected in ion irradiated FeRh.

Original languageEnglish
JournalJapanese journal of applied physics
Volume50
Issue number10 PART 1
DOIs
Publication statusPublished - 2011 Oct 1
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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