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Abstract:
The electronic structures of CaNiN as well as its metallic conductivity and magnetism have been studied by using DFT method. The calculated results indicate that, due to the weak interaction between the NiN2- chains, the band structures of NiN with different dimensions are similar, which also determine the conductivity and magnetism of the compound. Compared with [MX] chains (RI = Pt, Pd; X = halogen atom), it shows that the undistortion of the NiN2- chain is mainly originated from the competition between the decrease of the orbital energy and the increase of the paired energy. For the [MX] chains, the latter effect is dominant and hence, the distortion of their chains is observed. It seems that the smaller distortion the compound has, the more favorable its magnetism will be.
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ACTA CHIMICA SINICA
ISSN: 0567-7351
CN: 31-1320/O6
Year: 2001
Issue: 6
Volume: 59
Page: 883-889
0 . 5 3
JCR@2001
1 . 7 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
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SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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