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Theoretical investigations of the EPR parameters and local structure for Cu2+ in BeO.
- Source :
-
Radiation Effects & Defects in Solids . Feb2009, Vol. 164 Issue 2, p118-124. 7p. 1 Chart. - Publication Year :
- 2009
-
Abstract
- The electron paramagnetic resonance (EPR) parameters (the anisotropic g factors, the hyperfine structure parameters and the quadrupole coupling constant Q) and local structure for Cu2+ in BeO are theoretically investigated from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are included in the basis of the cluster approach, in view of the strong covalency of the [CuO4]6- cluster. From the calculations, the impurity Cu2+ is suggested not to occupy exactly the ideal Be2+ site but to suffer a slight inward displacement (≈0.024 Å) toward the ligand triangle along the C3 axis. The theoretical EPR parameters show good agreement with the experimental data. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10420150
- Volume :
- 164
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Radiation Effects & Defects in Solids
- Publication Type :
- Academic Journal
- Accession number :
- 36606597
- Full Text :
- https://doi.org/10.1080/10420150802655807