Ab initio studies of magnetism in the iron chalcogenides FeTe and FeSe

Motoaki Hirayama, Takahiro Misawa, Takashi Miyake, Masatoshi Imada

研究成果: Article査読

18 被引用数 (Scopus)

抄録

The iron chalcogenides FeTe and FeSe belong to the family of iron-based superconductors. We study the magnetism in these compounds in the normal state using the ab initio downfolding scheme developed for strongly correlated electron systems. In deriving ab initio low-energy effective models, we employ the constrained GW method to eliminate the double counting of electron correlations originating from the exchange correlations already taken into account in the density functional theory. By solving the derived ab initio effective models, we reveal that the elimination of the double counting is important in reproducing the bicollinear antiferromagnetic order in FeTe, as is observed in experiments. We also show that the elimination of the double counting induces a unique degeneracy of several magnetic orders in FeSe, which may explain the absence of the magnetic ordering. We discuss the relationship between the degeneracy and the recently found puzzling phenomena in FeSe as well as the magnetic ordering found under pressure.

本文言語English
論文番号093703
ジャーナルjournal of the physical society of japan
84
9
DOI
出版ステータスPublished - 2015 9 15
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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