Theoretical studies on the EPR parameters of the interstitial V4+in rutile

2006 ◽  
Vol 161 (10) ◽  
pp. 571-577 ◽  
Author(s):  
Ji-Zi Lin ◽  
Shao-Yi Wu ◽  
Qiang Fu ◽  
Hua-Ming Zhang
Keyword(s):  
Theoretical Studies ◽  
Epr Parameters

scholarly journals Theoretical studies of the EPR parameters for Ni2+ and Co+ in MgO

2010 ◽  
Vol 40 (3) ◽  
Author(s):  
Zhi- Hong Zhang ◽  
Shao- Yi Wu ◽  
Pei Xu ◽  
Li Li-Li
Keyword(s):  
Theoretical Studies ◽  
Epr Parameters

Theoretical Studies of the EPR Parameters for Rh+ in NaCl

2010 ◽  
Vol 303-304 ◽  
pp. 125-129
Author(s):  
Zhi Hong Zhang ◽  
Shao Yi Wu ◽  
Pei Xu ◽  
Li Li Li
Keyword(s):  
Structure Constant ◽  
Theoretical Studies ◽  
Spin Orbit Coupling ◽  
Cluster Approach ◽  
Paramagnetic Resonance ◽  
Hyperfine Structure Constant ◽  
Ligand Orbital ◽  
Epr Parameters ◽  
Electron Paramagnetic ◽  
Good Agreement

The electron paramagnetic resonance (EPR) parameters g factor and the hyperfine structure constant A factor for the substitutional Rh+ in NaCl are theoretically studied from the perturbation formulas of these parameters for a 4d8 ion in cubic octahedra. In these formulas, the ligand orbital and spin-orbit coupling contributions which were normally omitted in the previous studies are taken into account using the cluster approach. The calculated g and A factors are in good agreement with the experimental data. The ligand contributions to the EPR parameters are somewhat important and should be considered in the analysis of the EPR spectra for a 4d8 ion in chlorides. The local structure of this center is also discussed.

Theoretical Studies of the Local Structures and EPR Parameters for the Rhombic Cu2+ Center in Cu0.5Zr2(PO4)3 Phosphate

2015 ◽  
Vol 70 (7) ◽  
pp. 553-557
Author(s):  
Li Chao-Ying ◽  
Huang Ying ◽  
Tu Qiu
Keyword(s):  
Local Structure ◽  
Bond Angle ◽  
Theoretical Studies ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Epr Parameters ◽  
Structure Constants ◽  
Electron Paramagnetic ◽  
Distortion Angle ◽  
Good Agreement

AbstractThe local structure of the rhombic Cu2+ center in Cu0.5Zr2(PO4)3 phosphate is investigated by using the high-order perturbation formulas of electron paramagnetic resonance (EPR) parameters, g-factors gi (i=x, y, z), and hyperfine structure constants Ai for 3d9 ions in rhombically elongated octahedral symmetry. According to the studies, the local axial distortion angle Δα (≈ 5.1°) and the planar bond angle θ (≈ 83.8°) in [CuO6]10- cluster was obtained. The theoretical EPR parameters based on the aforementioned local structure parameters show good agreement with the observed values, and some improvement have been made as compared with the previous studies.

Theoretical Studies of the EPR Parameters of Nd3+ in LiYF4

2004 ◽  
Vol 59 (4-5) ◽  
pp. 235-238 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Crystal Field ◽  
Structural Parameters ◽  
Tetragonal Symmetry ◽  
Theoretical Studies ◽  
Superposition Model ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic

The perturbation formulas of the electron paramagnetic resonance (EPR) parameters g∥, g⊥, A∥ and A⊥ for a 4f3(Nd3+) ion in tetragonal symmetry are established in this work. In these formulas, the contributions to the EPR parameters arising from the second-order perturbation terms and the admixtures of different states are included. Then the above formulas are applied to a tetragonal Nd3+ center in LiYF4, where the related crystal-field parameters are calculated from the superposition model and the local structural parameters of the Y3+ site occupied by the impurity Nd3+. The EPR parameters and the optical spectra within the 4I9/2 and 4I11/2 states obtained in this work agree reasonably with the observed values.

Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets

2007 ◽  
Vol 29 (8) ◽  
pp. 1014-1018 ◽  
Author(s):  
Shao-Yi Wu ◽  
Qiang Fu ◽  
Ji-Zi Lin ◽  
Hua-Ming Zhang
Keyword(s):  
Theoretical Studies ◽  
Local Structures ◽  
Epr Parameters
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