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Complete Diagonalization Calculation of the Optical and EPR Data for the Tetragonal Cu^{2+} Center in Cu^{2+}-Doped ZnSe Nanocrystals

100%
Wu X.-X., Zheng W.-C.
Acta Physica Polonica A
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2015
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vol. 127
|
issue 3
795-798
EN
By using the complete diagonalization (of energy matrix) method based on the cluster approach (where the admixture between the d orbitals of d^{n} ion and p orbitals of ligands due to covalence effect is considered), the optical and electron paramagnetic resonance data (three optical band positions and four EPR parameters g_{∥}, g_{⊥}, A_{∥}, A_{⊥}) are calculated for the tetragonal Cu^{2+} center in Cu^{2+}-doped poly vinyl alcohol (PVA) passivated ZnSe nanocrystals with the defect model of Cu^{2+} in the interstitial octahedral site in ZnSe. The calculated results are near the experimental values. The tetragonal elongation of the Cu^{2+} octahedral cluster in ZnSe nanocrystals is obtained. The results are discussed.
2
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A Unified Calculation of the Optical and EPR Spectral Data for the Trigonal Cr³⁺ Center in Cr³⁺-Doped α-RbAl(SO₄)₂·12H₂O Alum Crystal

81%
Li X.-W., Mei Y., Wei C.-F., Zheng W.-C.
Acta Physica Polonica A
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2016
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vol. 129
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issue 3
340-343
EN
The optical band positions and the spin-Hamiltonian parameters (g factors g_{∥}, g_{⊥}, and zero-field splitting parameter D) of alum α-RbAl(SO₄)₂·12H₂O:Cr³⁺ are calculated by diagonalizing the 120× 120 complete energy matrix based on the two-spin-orbit-coupling-parameter model. The model takes into account not only the contributions due to the spin-orbit-coupling parameter of central d^{n} ion in the conventional crystal field theory, but also those due to ligands via covalence effect. The calculation indicates that the fourteen observed spectral data (eleven optical band positions and three spin-Hamiltonian parameters) can be reasonably and uniformly explained with four adjustable parameters (the Racah parameters B, C, intrinsic parameter A̅₄(R) in the superposition model, and the trigonal distortion angle β). The calculations also suggest that contrary to the previous findings, the trigonal distortion of Cr³⁺ (entering the Al³⁺ site in the host crystal) center in α-RbAl(SO₄)₂·12H₂O is induced mainly by the oxygen (or water) octahedron around the Cr³⁺ ion rather than the more distant neighbors.
3
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A Unified Calculation of the Optical and EPR Spectral Data for the Trigonal Cr³⁺ Center in Cr³⁺-Doped α-RbAl(SO₄)₂·12H₂O Alum Crystal (Acta Physica Polonica A 129, 340 (2016)), ERRATUM

81%
Li X.-W., Mei Y., Wei C.-F., Zheng W.-C.
Acta Physica Polonica A
|
2016
|
vol. 129
|
issue 6
1264
EN
The reference list printed at the end of the article was incomplete. Missing items are given below. (On-line version is correct, this erratum applies to printed version only.)
4
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Research on the Optical and EPR Spectral Data and the Local Structure for the Tetragonal Nb^{4+} Center in Glasses

81%
Wu X.-X., Yu X.-P., Zheng W.-C.
Acta Physica Polonica A
|
2015
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vol. 128
|
issue 1
72-75
EN
Two optical bands and four EPR (or spin-Hamiltonian) parameters (g factors g_{∥}, g_{⊥} and hyperfine structure constants A_{∥}, A_{⊥}) of the tetragonally-compressed Nb^{4+} octahedral center in glasses are calculated from two methods, the complete diagonalization (of energy matrix) method and the perturbation theory method. Both methods are founded on the two-spin-orbit-parameter model where both the contribution to the spectral data from the spin-orbit parameter of central d^{n} ion and that of ligand ion via covalence effect are considered. The calculated results from both the complete diagonalization (of energy matrix) method and perturbation theory method show reasonable agreement with the experimental values. The signs and possible misprint for the observed hyperfine structure constants A_{∥} and A_{⊥} are suggested, and the local structure of the tetragonal Nb^{4+} center in glasses due to the Jahn-Teller effect is gained from the calculations. The results are discussed.
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