Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Analysis of Spin Exchange Interactions in (C2N2H10)[Fe(HPO3)F3] on the Basis of Electronic Structure Calculations

  • Koo, Hyun-Joo (Department of Chemistry and Research Institute for Basic Sciences, Kyung Hee University)
  • Received : 2010.10.28
  • Accepted : 2010.11.29
  • Published : 2011.02.20
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Abstract

Spin exchange interactions of $(C_2N_2H_{10})[Fe(HPO_3)F_3]$ were examined by performing a spin dimer analysis based on extended Huckel tight binding method and a mapping analysis based on first principles density functional theory. Spin exchange interactions occur through the super-superexchange paths $J_1$ and $J_2$ in $(C_2N_2H_{10})[Fe(HPO_3)F_3]$. In the super-superexchange path $J_2$ magnetic orbital interactions between eg-block levels are much stronger than those from $t_{2g}$-block levels. Both electronic structure calculations show that the spin exchange interaction through the super-superexchange path $J_2$ is much stronger than that of $J_1$.

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References

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