欢迎登录材料期刊网

材料期刊网

高级检索

In this paper, based on a two-mechanism model, we derive the complete high-order perturbation formulas of the spin-Hamiltonian (SH) parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) for 3d(9) ions in tetragonally elongated octahedral clusters. In the model, the contributions to SH parameters due to the crystal-field (CF) mechanism related to CF excited states and the charge-transfer (CT) mechanism related to CT exacted states (the CT mechanism is neglected in CF theory, which is widely used to study the SH parameters) are taken into account. From these formulas, the SH parameters of Cu(2+) ions in AgCl and NaCl crystals are calculated. It is found that for the exact explanation of SH parameters of (CuCl(6))(4-) clusters in crystals, the contribution due to CT mechanism should be considered. The relative importance of CT mechanism (characterized by Q(CT)/Q(CF), where Q = Q = Delta(gi) or Lambda((2))(i) , i = parallel to or perpendicular to) increases with the decreasing metal-ligand distance in ( CuCl(6))(4-) clusters. The causes are discussed. The signs of A(i) and the defect structures of Cu(2+) centers in AgCl and NaCl crystals are suggested from the calculations.

参考文献

上一张 下一张
上一张 下一张
计量
  • 下载量()
  • 访问量()
文章评分
  • 您的评分:
  • 1
    0%
  • 2
    0%
  • 3
    0%
  • 4
    0%
  • 5
    0%