The g-tensor theory of the single-determinant-basis (SDB) crystal-field method which has been published recently is developed. With such an SDB method a unified calculation of both the optical spectrum and EPR parameters of any d(5) complex can be carried out in general. It is shown that the g-value (being isotropic) of a cubic d(5) complex decreases with decreasing average orbital reduction factor N for given Dq but increases with decreasing \Dq\ for given N and that g is exactly a function of (Dq)(2) for \Dq\ < 1000 cm(-1) and that g also decreases with increasing \zeta\ for given B, C, and Dq. The application of the SDB method to Mn2+ ions in CaF2 and KZnF3 shows that not only the calculated optical spectra and the zero-field splittings but also the g-values are in good agreement with the findings. The calculated g-values are, respectively, 2.00203 and 2.00194, while the findings are 2.0010 +/- 0.0005 and 2.0021. Since it diagonalizes the electrostatic interaction, the crystal-field, and the spin-orbit coupling energies simultaneously, the SDB method can be extended to cases of arbitrary crystal-field intensity, i.e., to arbitrary transition series.
部门归属
acad sinica,int ctr mat phys,shenyang,peoples r china. chengdu univ sci & technol,dept phys,chengdu,peoples r china.;zhou, kw (reprint author), sichuan univ,dept phys,chengdu 610064,peoples r china
K. W. Zhou,J. H. Yang. THE G-TENSOR THEORY-BASED ON THE SINGLE-DETERMINANT-BASIS CRYSTAL-FIELD METHOD[J]. Physica Status Solidi B-Basic Research,1995,189(2):455-462.
APA
K. W. Zhou,&J. H. Yang.(1995).THE G-TENSOR THEORY-BASED ON THE SINGLE-DETERMINANT-BASIS CRYSTAL-FIELD METHOD.Physica Status Solidi B-Basic Research,189(2),455-462.
MLA
K. W. Zhou,et al."THE G-TENSOR THEORY-BASED ON THE SINGLE-DETERMINANT-BASIS CRYSTAL-FIELD METHOD".Physica Status Solidi B-Basic Research 189.2(1995):455-462.
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