科研之友
微信
新浪微博
Facebook
分享链接
摘要
We present calculations of the crystal-field (CF) parameters for Yb3+ in Cs2NaYbF6 by means of the density functional theory (DFT). The CF parameters are evaluated from the CF potential constructed from the DFT calculations on the [YbF6](3-) system with the 4f electrons of Yb3+ frozen into the effective core potential. A repulsive pseudopotential without any free parameters is introduced to account for the nonorthogonality between the 4f all-electron orbitals and the DFT-valence orbitals. From the derived CF parameters, the Yb3+ energy levels are calculated on the basis of the crystal-field theory. Good agreement with experiments is obtained. The derived parameters are discussed in terms of overlap, covalency, and exchange contributions, respectively. The numerical accuracy of the calculation is finally addressed.
- 出版日期2007-6
