Crystal-field method for EPR calculation of d5 ions by a scheme with a single determinant basis.

Abstract

A method of crystal-field theory for the calculations of both the optical spectra and EPR parameters of ${\mathit{d}}^{5}$ ions by a scheme with a single determinant basis adapted to the double group chain ${\mathit{O}}_{\mathit{h}}^{\mathrm{*}}$(${\mathit{O}}^{\mathrm{*}}$,${\mathit{T}}_{\mathit{d}}^{\mathrm{*}}$)\ensuremath{\supset}${\mathit{D}}_{4}^{\mathrm{*}}$(${\mathit{D}}_{2\mathit{d}}^{\mathrm{*}}$)\ensuremath{\supset}${\mathit{D}}_{2}^{\mathrm{*}}$\ensuremath{\supset}${\mathit{C}}_{2}$ $^{\mathrm{*}}$ is presented, with which the optical and magnetic problems of ${\mathit{d}}^{5}$ ions in most crystal systems can be treated in a unified manner. The secular matrices involved are of order 126, but each basis function is merely a single Slater determinant, so the procedure of constructing matrices can be extremely simplified.