Haldane gap system: electronic structures and magnetic properties

Tomohiko Ishii, Masahiro Yamashita, Hatsune Hara, Naoko Aizawa, Hiroyuki Matsuzaka, Isao Ikemoto

Research output: Contribution to journalConference article

1 Citation (Scopus)

Abstract

The electronic structure of typical s = 1 Haldane gap compounds such as [Ni(NH2(CH2)3NH2)2N3]ClO4 (NINAZ), [Ni(NH2CH2C(CH3)2 CH2NH2)2N3]ClO4 (NDMAZ) and [Ni(NH2CH2C(CH3)2CH2 NH2)2N3]PF6(NDMAP) have been investigated by means of discrete variational (DV)-Xα molecular orbital calculation. The DV-Xα calculations of these compounds reveal the importance of the overlap population analysis of bridging N3 - ligands, suggesting the tendency of the well-balance intramolecular overlap dispersion in the bridged N3 - molecule is correlated with the larger Haldane gap Eg.

Original languageEnglish
Pages (from-to)309-318
Number of pages10
JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume342
DOIs
Publication statusPublished - 2000 Jan 1
Externally publishedYes
EventProceedings of the International Symposium Molecular Design and Funtionalities of Assambled Metal Complexes (AMS'99) - Kyoto, Jpn
Duration: 1999 Nov 301999 Dec 2

ASJC Scopus subject areas

  • Condensed Matter Physics

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