First-principles band structure calculation for organic molecular crystals

Naoshi Suzuki, Tohru Kawamoto, Masafumi Shirai

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)161-165
Number of pages5
JournalMolecular Crystals and Liquid Crystals
Issue number1
Publication statusPublished - 1995 Sept 1


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