Spin-polarized band sturcture for organic molecular crystals

Tohru Kawamoto, Masafumi Shirai, Naoshi Suzuki

研究成果: Article査読

1 被引用数 (Scopus)

抄録

We carry out full-potential LAPW (FLAPW) band calculations for ferromagnetic states of the hypothetical square lattices of H2NO chains by assuming two kinds of stacking of H2NO molecules: (A) face-to-face stacking and (B) anti-phase alternating stacking. In the case (A), the ferromagnetic state has not been obtained as a stable state. In the case (B), on the other hand, the metallic ferromagnetic state has been obtained certainly as a stable state. For the intra-chain molecular distance λ-2.25 Å, the obtained spin moment is ms = 0.45 μB/molecule.

本文言語English
ページ(範囲)211-216
ページ数6
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
285-286
DOI
出版ステータスPublished - 1996
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学

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