Theoretical studies on the Knight shifts for the tetragonal Cu2+ site in HgBa2CuO4+δ

2015 ◽  
Vol 29 (25n26) ◽  
pp. 1542020
Author(s):  
Guo-Liang Li ◽  
Shao-Yi Wu ◽  
Min-Quan Kuang ◽  
Xian-Fen Hu
Keyword(s):  
Local Structure ◽  
High Order ◽  
Order Perturbation ◽  
Theoretical Studies ◽  
Copper Site ◽  
Calculation Results ◽  
Knight Shifts

The Knight shifts for the tetragonal [Formula: see text] site in [Formula: see text] are theoretically studied from the high order perturbation formulas of the Knight shifts for a tetragonally elongated octahedral [Formula: see text] cluster. The significant anisotropy of the Knight shifts is attributable to the obvious tetragonal elongation distortion of the [Formula: see text] site. The anisotropic [Formula: see text] factors of this system are uniformly analyzed, and the calculation results and the local structure of the copper site are also discussed.

Studies of Knight Shifts and Hyperfine Structure Constants of Tl2Ba2CuO6+y

2013 ◽  
Vol 337-338 ◽  
pp. 49-53
Author(s):  
Min Quan Kuang ◽  
Shao Yi Wu ◽  
Xian Fen Hu ◽  
Bo Tao Song
Keyword(s):  
Hyperfine Structure ◽  
Local Structure ◽  
High Order ◽  
Order Perturbation ◽  
Calculation Results ◽  
Structure Constants ◽  
Knight Shifts ◽  
Good Agreement

The Knight shifts and hyperfine structure constants of Tl2Ba2CuO6+yare theoretically studied from the high order perturbation formulas of these quantities for a tetragonally elongated octahedral 3d9cluster. The calculation results reveal good agreement with the observed values. The obvious anisotropies of the Knight shifts can be ascribed to the local tetragonal elongation of the Cu2+site. The results and the local structure of the system are discussed.

Theoretical investigations of 63Cu2+ orbital Knight shifts for YBa2Cu4O8

2015 ◽  
Vol 29 (25n26) ◽  
pp. 1542007 ◽  
Author(s):  
Min-Quan Kuang ◽  
Shao-Yi Wu ◽  
Zhi-Hong Zhang ◽  
Xian-Fen Hu
Keyword(s):  
Experimental Data ◽  
Experimental Verification ◽  
High Order ◽  
Order Perturbation ◽  
Theoretical Investigations ◽  
Calculation Results ◽  
Knight Shifts ◽  
Good Agreement

The temperature-independent orbital Knight shifts for the orthorhombic [Formula: see text] site in [Formula: see text] (Y124) are investigated by utilizing the high order perturbation formulae of these parameters for a [Formula: see text] ion situated into orthorhombically elongated octahedra. The calculation results are in good agreement with the experimental data. The moderate quasi-axial anisotropies of the Knight shifts are ascribed to the elongation distortion of the four-fold coordinated Cu[Formula: see text] site. The [Formula: see text] factors are also theoretically calculated in a uniform way for further experimental verification.

Calculation of the EPR Parameters and the Local Structure for Fe+ on the Zn2+ Site of ZnSiP2

2004 ◽  
Vol 59 (11) ◽  
pp. 769-772
Author(s):  
Shao-Yi Wu ◽  
Wang-He Wei ◽  
Hui-Ning Dong
Keyword(s):  
Local Structure ◽  
Impurity Center ◽  
High Order ◽  
Order Perturbation ◽  
Zero Field ◽  
Cluster Approach ◽  
Zero Field Splitting ◽  
Epr Parameters ◽  
Fourfold Axis ◽  
Metal Ligand

The zero-field splitting D, g factors gII and g⊥ and the local structure near Fe+ on the Zn2+ site of ZnSiP2 are calculated from high-order perturbation formulas of the EPR parameters for a 3d7 ion in tetragonally distorted tetrahedra based on the cluster approach. According to these studies, we find that the impurity-ligand bonding angle αloc related to the fourfold axis is about 58.05◦ in the studied Fe+ impurity center, which is larger than the metal-ligand bonding angle αh(≈ 56.65◦) in pure ZnSiP2. The EPR parameters based on the above angle αloc agree well with the observed values. The errors of the results are analyzed

Investigation of the Spin Hamiltonian Parameters of Yb3+ in CaWO4 Crystal

2004 ◽  
Vol 59 (12) ◽  
pp. 943-946 ◽  
Author(s):  
Hui-Ning Dong ◽  
Shao-Yi Wu
Keyword(s):  
Hyperfine Structure ◽  
Local Structure ◽  
Reasonable Agreement ◽  
Second Order ◽  
Order Perturbation ◽  
Superposition Model ◽  
Spin Hamiltonian ◽  
Structure Constants ◽  
Hamiltonian Parameters ◽  
G Factors

In this paper, the spin Hamiltonian parameters g factors g∥ and g⊥ of Yb3+ and hyperfine structure constants A∥ and A⊥ of 171Yb3+ and 173Yb3+ in CaWO4 crystal are calculated from the two-order perturbation formulae. In these formulae, the contributions of the covalence effects, the admixture between J =7/2 and J =5/2 states as well as the second-order perturbation are included. The needed crystal parameters are obtained from the superposition model and the local structure of the studied system. The calculated results are in reasonable agreement with the observed values. The results are discussed.

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
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