Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.271, 161-165, 1995
First-Principles Band-Structure Calculation for Organic Molecular-Crystals
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.
Keywords:NITRONYL NITROXIDE