...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu~(2+) center in β-Ca_3(PO_4) _2
【24h】

Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu~(2+) center in β-Ca_3(PO_4) _2

机译：β-Ca_3（PO_4）_2中菱形Cu〜（2+）中心的光谱和自旋哈密顿参数的研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The four optical band positions and six spin-Hamiltonian parameters (the g factors g_i and the hyperfine structure constants A_i, i=x, y, z) for the rhombic Cu~(2+) center in β-Ca_3(PO _4)_2 are calculated by two theoretical methods: the complete diagonalization (of energy matrix) method and the perturbation theory method (PTM). Both methods are based on the cluster approach, in which the covalence due to admixture of ligands to the central metal ion is considered. The calculated results of the two methods are close to each other and agree with the experimental values. This suggests that both methods are effective in explaining the optical and electron paramagnetic resonance data for d ~9 ions in crystals. The calculations also show that although the admixture of |d_z~2〉 to the ground state wave function is small, it should not be neglected in calculations of spin-Hamiltonian parameters. So, in PTM, the high-order perturbation formulae of spin-Hamiltonian parameters based on the cluster approach for d~9 ion in rhombic symmetry should be derived by taking into account the admixture of the |d _z~2〉 state to the |dx~2-y~2〉 ground state.
机译：β-Ca_3（PO _4）_2中菱形Cu〜（2+）中心的四个光学带位置和六个自旋哈密顿参数（g因子g_i和超精细结构常数A_i，i = x，y，z）通过两种理论方法计算：完全对角化（能量矩阵）方法和微扰理论方法（PTM）。两种方法都基于簇方法，其中考虑了由于配体与中心金属离子的混合而引起的共价。两种方法的计算结果相互接近，与实验值吻合。这表明这两种方法都可以有效地解释晶体中d〜9离子的光学和电子顺磁共振数据。计算还表明，尽管| d_z〜2>与基态波函数的混合较小，但在自旋哈密顿参数的计算中不应忽略它。因此，在PTM中，应考虑| d _z〜2〉状态与| d的混合，基于菱形对称性的d〜9离子的簇方法推导自旋哈密顿参数的高阶摄动公式。 dx〜2-y〜2〉基态。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号