MPO4 (M=Sc,Lu, Y) :Ti3+ 自旋哈密顿参量的理论研究

利用高阶微扰方法和完全对角化方法分别计算了MPO4 (M=Sc, Lu, Y) ：Ti3+的自旋哈密顿参量（g 因子 g// , g和超精细结构常数A//, A),两种方法的计算结果非常接近,并且均和实验值吻合的很好,这表明这两种方法都是研究过渡金属离子自旋哈密顿参量的有效方法。另外,还对所研究的三种不同材料的共价性和芯极化常数性质进行了讨论。

Theoretical studies of the spin Hamiltonian parameters for the MPO4 (M=Sc, Lu, Y) :Ti3+ crystals

Using the high order perturbation theory method (PTM) and the complete diagonalization (of energy matrix) method (CDM),the spin-Hamiltonian (SH) parameters (g factors g//, g and hyperfine structure constantsA//, A,) of Ti3+ in MPO4 (M=Sc, Lu, Y) crystals are calculated. All the calculated results are in good agreement with the experimental values. This suggests that the two methods are effective to the explanations of the spin-Hamiltonian (SH) parameters of transition metal ions in crystals. Further more, the covalence effect and the core polarization constants  obtained from the calculations for the three materials are also discussed.Key words: spin Hamiltonian parameters, electron paramagnetic resonance (EPR), crystal field theory, Ti3+ ion