Spin-polarized band sturcture for organic molecular crystals

Tohru Kawamoto, Masafumi Shirai, Naoshi Suzuki

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


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.

Original languageEnglish
Pages (from-to)211-216
Number of pages6
JournalMolecular Crystals and Liquid Crystals
Publication statusPublished - 1996


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