Evidence of Decisive Effect of Crystal-field Splitting in Spin-State Transition
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2012年第5期
论文作者：王雪黎 袁松柳
文章页码：952 - 956
摘 要：Based on the first-principle calculations for 3D Hofmann-like spin-crossover （SCO） compound [Fe（C4H4N2）{Pt（CN）4}], the discrepancy of transition mechanism is clarified with quantitatively distinguishable evidence of second order phase transition. It shows that the stretch around 0.2 ? of Fe-N bond length leads to the continuous structure expansion, as the energy splitting ΔEHL between low-spin and high-spin states reduces from 2.554 2 eV to -0.327 8 eV, and the crystal-field splitting （CFS） is reduced from 1.845 8 eV to 0.420 8 eV meanwhile. A physics image relating the calculations results with CFS in the frame of ligand-field theory is presented, which manifests that CFS is a necessary parameter to be introduced directly in the theory of spin-state transition.
王雪黎，袁松柳
Department of Physics,Huazhong University of Science and Technology
摘 要：Based on the first-principle calculations for 3D Hofmann-like spin-crossover （SCO） compound [Fe（C4H4N2）{Pt（CN）4}], the discrepancy of transition mechanism is clarified with quantitatively distinguishable evidence of second order phase transition. It shows that the stretch around 0.2 ? of Fe-N bond length leads to the continuous structure expansion, as the energy splitting ΔEHL between low-spin and high-spin states reduces from 2.554 2 eV to -0.327 8 eV, and the crystal-field splitting （CFS） is reduced from 1.845 8 eV to 0.420 8 eV meanwhile. A physics image relating the calculations results with CFS in the frame of ligand-field theory is presented, which manifests that CFS is a necessary parameter to be introduced directly in the theory of spin-state transition.
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