Theoretical Calculation of Zero Field Splitting of Mn²+ Ion in LiTaO₃ Crystal

The semi-empirical superposition model has been applied to calculate the zero field splitting parameters of Mn²+ ion in LiTaO₃ single crystal, assuming that Mn²+ ion occupies one of two possible sites: Li¹+ or Ta^(5+) site, respectively. The 2nd-order axial zero field splitting parameters are 958 × 10-⁴㎝-¹ at Li¹+ site and 193 × 10-⁴ ㎝-¹ at Ta^(5+) site for Mn²+ ions. The 4th-order zero field splitting parameters at Li¹+ and Ta^(5+) sites are also determined. These calculated zero field splitting parameters are very important to determine the substitutional sites of doped impurity ions in LiTaO₃ crystal.