Haldane Gap System: Electronic Structures and Magnetic Properties

Tomohiko Ishii Graduate School of Science, Tokyo Metro. University & PRESTO, (JST) 1-1, Minamiohsawa, Hachioji, Tokyo, 192-0397, JAPAN

Masahiro Yamashita Graduate School of Science, Tokyo Metro. University & PRESTO, (JST) 1-1, Minamiohsawa, Hachioji, Tokyo, 192-0397, JAPAN

Hatsune Hara Graduate School of Science, Tokyo Metro. University & PRESTO, (JST) 1-1, Minamiohsawa, Hachioji, Tokyo, 192-0397, JAPAN

Naoko Aizawa Graduate School of Science, Tokyo Metro. University & PRESTO, (JST) 1-1, Minamiohsawa, Hachioji, Tokyo, 192-0397, JAPAN

Hiroyuki Matsuzaka Graduate School of Science, Tokyo Metro. University & PRESTO, (JST) 1-1, Minamiohsawa, Hachioji, Tokyo, 192-0397, JAPAN

Isao Ikemoto Graduate School of Science, Tokyo Metro. University & PRESTO, (JST) 1-1, Minamiohsawa, Hachioji, Tokyo, 192-0397, JAPAN

Abstract

The electronic structure of typical s = 1 Haldane gap compounds such as [Ni(NH₂(CH₂)₃NH₂)₂N₃]ClO₄ (NINAZ), [Ni(NH₂CH₂C(CH₃)₂CH₂NH₂)₂N₃]ClO₄ (NDMAZ) and [Ni(NH₂CH₂C(CH₃)₂CH₂NH₂)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 E_g .

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