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.
|Number of pages||6|
|Journal||Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals|
|Publication status||Published - 1996|
ASJC Scopus subject areas
- Condensed Matter Physics