TY - JOUR
T1 - Spin-polarized band sturcture for organic molecular crystals
AU - Kawamoto, Tohru
AU - Shirai, Masafumi
AU - Suzuki, Naoshi
N1 - Funding Information:
The authers would like to thank Prof. K. Yamaguchi of Osaka University for useful discussion. Thanks are also due to Emeritus Prof. A. Yanase and Prof. H. Harima of University of Osaka Prefecture for providing us with their FLAPW program. One of the author (T.K.) is supported by Grant-in-Aid for JSPS Fellows from the Ministry of Education, Science, Sports and Culture, Japan
PY - 1996
Y1 - 1996
N2 - 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.
AB - 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.
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U2 - 10.1080/10587259608042288
DO - 10.1080/10587259608042288
M3 - Article
AN - SCOPUS:4243069873
SN - 1058-725X
VL - 285-286
SP - 211
EP - 216
JO - Molecular Crystals and Liquid Crystals
JF - Molecular Crystals and Liquid Crystals
ER -