ZnGeP2和CdGeP2晶体中Mn2+的零场分裂及Mn2+的局部倾斜角τMn2+
Zero-field splittings and local tilting angles tauMn2+ for Mn2+ in ZnGeP2 and CdGeP2 crystals.
作者信息
Hong-Gang Liu, Xiao-Xuan Wu, Wen-Chen Zheng
机构信息
Department of Material Science, Sichuan University, Chengdu 610064, PR China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 15;71(2):417-20. doi: 10.1016/j.saa.2007.11.027. Epub 2008 Jan 8.
The electron paramagnetic resonance (EPR) zero-field splittings (ZFSs) D of Mn2+ in ZnGeP2 and CdGeP2 crystals are calculated from both the microscopic spin-orbit coupling mechanism and the empirical superposition model. From the calculations, the ZFS D of ZnGeP2:Mn2+ is reasonably explained by using the local tilting angle tauMn2+ (rather than the corresponding angle tauZn2+ in the host crystal) and the local tilting angle tauMn2+ (which has not been reported) in CdGeP2:Mn2+ is estimated. The intrinsic ZFS parameter b2(R0) approximately -0.052(6)cm(-1) (with R0 approximately 2.43 angstroms) is suggested for Mn2+-P(3-) combination by using the local tilting angles tauMn2+. The value is quite unlike that (approximately 0.4(2)cm(-1)) obtained in the previous paper by combining the crystallographic data of host crystals with the ZFSs for Mn2+ ions in crystals. The reasonableness of these results is discussed.
通过微观自旋 - 轨道耦合机制和经验叠加模型计算了ZnGeP₂和CdGeP₂晶体中Mn²⁺的电子顺磁共振（EPR）零场分裂（ZFS）D。通过计算，利用局部倾斜角τMn²⁺合理地解释了ZnGeP₂:Mn²⁺的ZFS D（而不是主晶体中的相应角度τZn²⁺），并估计了CdGeP₂:Mn²⁺中尚未报道的局部倾斜角τMn²⁺。利用局部倾斜角τMn²⁺，提出了Mn²⁺ - P³⁻组合的本征ZFS参数b₂(R₀)约为 - 0.052(6)cm⁻¹（R₀约为2.43埃）。该值与前一篇论文中通过将主晶体的晶体学数据与晶体中Mn²⁺离子的ZFS相结合得到的值（约为0.4(2)cm⁻¹）有很大不同。讨论了这些结果的合理性。
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