School of Science, Xidian University, Xi'an 710071, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Nov;82(1):137-9. doi: 10.1016/j.saa.2011.07.016. Epub 2011 Jul 8.
By using crystal field theory, the optical spectra, zero field splitting and g factors have been calculated. The defect structure for V(3+) in ZnO crystal has been studied by using crystal field theory and first-principle calculations. The results show that, the V(3+) ions do not occupy the exact Zn(2+) site, but displaced along C(3) axis.
利用晶体场理论，计算了光学光谱、零场分裂和 g 因子。采用晶体场理论和第一性原理计算研究了 ZnO 晶体中 V(3+)的缺陷结构。结果表明，V(3+)离子不占据确切的 Zn(2+)位，而是沿 C(3)轴位移。
