Theoretical studies of the concentration dependences of d‐d transition band, g factors and local distortion for V 4+ in Li 2 O‐PbO‐B 2 O 3 ‐P 2 O 5 glasses

Abstract This paper presents a cluster approach to the calculation of the g factors for 3d7 ions in cubic oc tahedral crystals, in which the parameters related to the configuration interaction and the covalency reduction effects are obtained from optical spectra of the studied crystals, and so no adjustable parameters are applied. From the approach, the g factors for MgO:Co2+ and CaO:Co2+ are calculated. The calculated results show good agreement with the observed values. The experimental values of g 4.333 for CaO:Co2+ are also explained.

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Theoretical studies of the anisotropic g factors for deoxygenated Y123

International Journal of Modern Physics B ◽

10.1142/s0217979215420175 ◽

2015 ◽

Vol 29 (25n26) ◽

pp. 1542017

Author(s):

L. J. Zhang ◽

S. Y. Wu ◽

C. C. Ding ◽

Y. K. Cheng

Keyword(s):

Experimental Data ◽

Orbit Coupling ◽

Theoretical Studies ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Cluster Approach ◽

Ligand Orbital ◽

Y123 System ◽

Good Agreement ◽

G Factors

The anisotropic [Formula: see text] factors of the deoxygenated YBaCuO (Y123) are theoretically studied using the perturbation formulas of the [Formula: see text] factors for a tetragonally elongated octahedral [Formula: see text] cluster. The ligand orbital and spin-orbit coupling contributions are included from the cluster approach in view of covalency. The calculated [Formula: see text] factors show good agreement with the experimental data. The anisotropy of the [Formula: see text] factors is analyzed by considering the local tetragonal elongation distortion around this five-fold coordinated [Formula: see text] site in the deoxygenated Y123 system.

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Theoretical Studies of the EPR g Factors and the Hyperfine Structure Constants of Cr3+ in MgS and SrS

Zeitschrift für Naturforschung A ◽

10.1515/zna-2003-9-1005 ◽

2003 ◽

Vol 58 (9-10) ◽

pp. 503-506

Author(s):

Shao-Yi Wu ◽

Xiu-Ying Gao ◽

Wei-Zi Yan

Keyword(s):

Hyperfine Structure ◽

Coupling Coefficient ◽

Structure Constant ◽

Theoretical Studies ◽

Spin Orbit ◽

Cluster Approach ◽

Hyperfine Structure Constant ◽

Structure Constants ◽

G Factors

The EPR g factors and the hyperfine structure constant A factors for Cr3+ in MgS and SrS are theoretically studied by using the two-spin-orbit (S.O.)-coupling-coefficient formulas for a 3d3 ion in octahedra based on the cluster approach. In these formulas, both the contributions due to the S.O. coupling coefficient of the central 3d3 ion and that of ligands are taken into account. Based on these studies, the g and A factors of Cr3+ in both MgS and SrS are satisfactorily explained. The results are discussed.

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