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First-Principles Band Structure Calculation for Organic Molecular Crystals

 

作者: Naoshi Suzuki,   Tohru Kawamoto,   Masafumi Shirai,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 1995）
卷期: Volume 272, issue 1  

页码: 161-165

 

ISSN:1058-725X

 

年代: 1995

 

DOI:10.1080/10587259508055284

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

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.

 

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