First-principles band structure calculation for organic molecular crystals

Naoshi Suzuki, Tohru Kawamoto, Masafumi Shirai

研究成果: Article査読

2 被引用数 (Scopus)

抄録

The full-potentail LAPW band calculation in paramagnetic state is carried out for hypothetical square lattices of H2NO chains by assuming two kinds of stacking of H2NO molecule: face-to-face stacking and anti-phase alternating stacking. In the former case the ferromagnetic state is never expected to be realized, but in the latter case there is a possibility of appearance of ferromagnetic phase.

本文言語English
ページ(範囲)161-165
ページ数5
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
272
1
DOI
出版ステータスPublished - 1995 9 1
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学

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