Theoretical studies on the EPR parameters and local structure of Cu2+ center in [Co(nicotinamide)2(H2O)4](saccharinate)2 crystal

2021 ◽  
pp. 1-11
Author(s):  
Zifa Zhou ◽  
Jianrong Yang ◽  
Fu Chen ◽  
Qiu Tu ◽  
Yiwen Liu
Keyword(s):  
Local Structure ◽  
Theoretical Studies ◽  
Epr Parameters

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.

scholarly journals Theoretical Studies of the EPR Parameters and the Local Structure of the Tetragonal Fe+ Center in KTaO3

2005 ◽  
Vol 60 (1-2) ◽  
pp. 101-105
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong ◽  
Xiu-Ying Gao
Keyword(s):  
Local Structure ◽  
Impurity Center ◽  
Tetragonal Distortion ◽  
Zero Field ◽  
Theoretical Studies ◽  
Zero Field Splitting ◽  
Quadrupole Shift ◽  
Epr Parameters ◽  
Nuclear Quadrupole ◽  
G Factors

The EPR parameters (zero-field splitting D and g factors g‖ and g⊥) and the local structure for the tetragonal Fe+ center in KTaO3 are theoretically studied by using the perturbation formulas of the EPR parameters for a 3d7 ion in tetragonally distorted dodecahedra. Based on these studies, we find that the impurity Fe+ may not locate on the regular dodecahedral K+ site but suffer a large off-center displacement ΔZ (≈ 0.43 Å) along one of the 100 〈or C4〉 axes, which is responsible for the large tetragonal distortion of the impurity center. The displacement ΔZ obtained in this work is comparable with that (≈ 0.46 Å ) of a similar monovalent Li+ on K+ site of KTaO3 obtained from the nuclear quadrupole shift and can be regarded as reasonable. The calculated g factors, particularly the anisotropy Δg (= Kg⊥ −g‖) based on the above displacement, agree with the observed values.

Theoretical studies of the local structure and spin Hamiltonian parameters for Rh2+:ZnWO4

2014 ◽  
Vol 451 ◽  
pp. 80-83 ◽  
Author(s):  
Chang-Chun Ding ◽  
Shao-Yi Wu ◽  
Min-Quan Kuang ◽  
Yong-Kun Cheng ◽  
Li-Juan Zhang
Keyword(s):  
Local Structure ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

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

Semiconductor Alloys: Local Bond Lengths, Mixing Enthalpies, and Microclusters

1985 ◽  
Vol 46 ◽  
Author(s):  
A.B. Chen ◽  
A. Sher
Keyword(s):  
Statistical Theory ◽  
Bond Length ◽  
Local Structure ◽  
Theoretical Studies ◽  
Semiconductor Alloys ◽  
Bond Lengths ◽  
Random Alloy ◽  
Dilute Limit ◽  
Mixing Enthalpies

AbstractSeveral recent theoretical studies of the local structure of semiconductor alloys are summarized. First, dilute limit calculations of local bond lengths and mixing enthalpies are discussed. These calculations include effects due to both bond length and bondangle distortions, as well as local chemical rearrangements. Then, a new statistical theory of concentrated alloys is described. Deviations from random alloy distributions (microclusters) are predicted.

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