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.

Investigations of the EPR Parameters and Local Lattice Structure for the Rhombic Cu2+ Centre in TZSH Crystal

2016 ◽  
Vol 71 (3) ◽  
pp. 255-260 ◽  
Author(s):  
Chao-Ying Li ◽  
Shi-Fei Liu ◽  
Jin-Xian Fu
Keyword(s):  
Lattice Structure ◽  
Spin Orbit Coupling ◽  
Paramagnetic Resonance ◽  
Local Lattice ◽  
Ligand Orbital ◽  
Epr Parameters ◽  
Structure Constants ◽  
Electron Paramagnetic ◽  
D Orbitals ◽  
Good Agreement

AbstractThe electron paramagnetic resonance (EPR) parameters [i.e. g factors gi (i=x, y, z) and hyperfine structure constants Ai] and the local lattice structure for the Cu2+ centre in Tl2Zn(SO4)2·6H2O (TZSH) crystal were theoretically investigated by utilising the perturbation formulae of these parameters for a 3d9 ion under rhombically elongated octahedra. In the calculations, the admixture of d orbitals in the ground state and the ligand orbital and spin-orbit coupling interactions are taken into account based on the cluster approach. The theoretical EPR parameters show good agreement with the observed values, and the Cu2+–H2O bond lengths are obtained as follows: Rx≈1.98 Å, Ry≈2.09 Å, Rz≈2.32 Å. The results are discussed.

Theoretical studies of the anisotropic g factors for deoxygenated Y123

2015 ◽  
Vol 29 (25n26) ◽  
pp. 1542017
Author(s):  
L. J. Zhang ◽  
S. Y. Wu ◽  
C. C. Ding ◽  
Y. K. Cheng
Keyword(s):  
Experimental Data ◽  
Orbit Coupling ◽  
Theoretical Studies ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Cluster Approach ◽  
Ligand Orbital ◽  
Y123 System ◽  
Good Agreement ◽  
G Factors

The anisotropic [Formula: see text] factors of the deoxygenated YBaCuO (Y123) are theoretically studied using the perturbation formulas of the [Formula: see text] factors for a tetragonally elongated octahedral [Formula: see text] cluster. The ligand orbital and spin-orbit coupling contributions are included from the cluster approach in view of covalency. The calculated [Formula: see text] factors show good agreement with the experimental data. The anisotropy of the [Formula: see text] factors is analyzed by considering the local tetragonal elongation distortion around this five-fold coordinated [Formula: see text] site in the deoxygenated Y123 system.

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.

Studies on the g Factor and Hyperfine Structure Constant for Ir4+ in CdO

2013 ◽  
Vol 344 ◽  
pp. 85-88
Author(s):  
Xian Fen Hu ◽  
Shao Yi Wu ◽  
Chang Chun Ding
Keyword(s):  
Experimental Data ◽  
Hyperfine Structure ◽  
Structure Constant ◽  
Cluster Approach ◽  
G Factor ◽  
Hyperfine Structure Constant ◽  
High Impurity ◽  
Ligand Orbital ◽  
Account Due ◽  
Good Agreement

The isotropic g factor and hyperfine structure constant for Ir4+in CdO are theoretically studied from the perturbation formulas of these parameters for an octahedral 5d5cluster based on the cluster approach. The calculated results show good agreement with the experimental data. The ligand orbital contributions should be taken into account due to significant covalency of the system with high impurity valence state even in the oxide.

Studies of the EPR Parameters and Local Structure of Co2+ in ZnO

2011 ◽  
Vol 316-317 ◽  
pp. 1-6 ◽  
Author(s):  
Min Quan Kuang ◽  
Shao Yi Wu ◽  
Bo Tao Song ◽  
Li Li Li
Keyword(s):  
Local Structure ◽  
Orbit Coupling ◽  
Small Displacement ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Distorted Tetrahedron ◽  
Cluster Approach ◽  
Ligand Orbital ◽  
Epr Parameters ◽  
Good Agreement

The EPR parameters and the local structure for Co2+ in ZnO are deduced from the perturbation formulas of these parameters for a 3d7 ion in a trigonally distorted tetrahedron. The ligand orbital and spin-orbit coupling contributions are taken into account uniformly from the cluster approach in view of the covalency of the system. The impurity V3+ is found not to locate exactly on the Zn2+ site but to experience a small displacement of 0.04 Ǻ away from the ligand triangle, along the C3 axis. The theoretical EPR parameters based upon the above impurity displacement are in good agreement with the observed values.

Theoretical Explanation of the EPR Parameters of Tetragonal Ti3+ Centers in ZnSe and CdS0.75Se0.25 Semiconductors

2006 ◽  
Vol 61 (9) ◽  
pp. 505-508 ◽  
Author(s):  
Xiao-Xuan Wu ◽  
Wen-Ling Feng ◽  
Qing Zhou ◽  
Wen-Chen Zheng
Keyword(s):  
Reasonable Agreement ◽  
Theoretical Explanation ◽  
Spin Orbit Coupling ◽  
Cluster Approach ◽  
Paramagnetic Resonance ◽  
Jahn Teller ◽  
Coupling Parameters ◽  
Jahn Teller Effect ◽  
Epr Parameters ◽  
Electron Paramagnetic

The electron paramagnetic resonance (EPR) parameters (g factors g||, g⊥ and hyperfine structureconstants A||, A⊥) of the tetragonal Ti3+ centers in ZnSe and CdS0.75Se0.25 semiconductors are calculated from high-order perturbation formulas based on the cluster approach. In these formulas, boththe contribution from the spin-orbit coupling parameters of the central 3dn ion and that of ligands areconsidered. The calculated results show reasonable agreement with the observed values. The defectstructures of the tetragonal Ti3+ centers in both semiconductors caused by the static Jahn-Teller effectare suggested

INVESTIGATIONS ON THE LOCAL STRUCTURE AND THE EPR PARAMETERS FORCu2+-DOPEDGaN

2008 ◽  
Vol 22 (18) ◽  
pp. 1739-1747 ◽  
Author(s):  
LI-HUA WEI ◽  
SHAO-YI WU ◽  
ZHI-HONG ZHANG ◽  
HUI WANG ◽  
XUE-FENG WANG
Keyword(s):  
Experimental Data ◽  
Local Structure ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Cluster Approach ◽  
Ligand Orbital ◽  
Epr Parameters ◽  
Structure Constants ◽  
Slight Displacement ◽  
Good Agreement

The local structure and the EPR parameters (g factors and the hyperfine structure constants) for Cu2+in GaN are theoretically studied from the perturbation formulas of these parameters for a 3d9ion in trigonally distorted tetrahedra. In these formulas, the ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach, in view of the strong covalency effect of the system. Based on the studies, the impurity Cu2+is found not to occupy exactly the host Ga3+site but to suffer a slight displacement (≈ 0.004 Å ) towards the ligand triangle along C3axis due to charge and size mismatching substitution. The theoretical EPR parameters show good agreement with the experimental data. The validity of the impurity displacement is also discussed.

scholarly journals Investigation of the EPR Parameters of a Trigonal Dy3+ Center in La2Mg3(NO3)12 · 24H2O Crystal

2007 ◽  
Vol 62 (5-6) ◽  
pp. 343-346 ◽  
Author(s):  
Hui-Ning Dong ◽  
Shao-Yi Wu ◽  
David J. Keeble
Keyword(s):  
Hyperfine Structure ◽  
Crystal Field ◽  
Irreducible Representations ◽  
Spin Orbit Coupling ◽  
Superposition Model ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
Good Agreement

The electron paramagnetic resonance parameters g‖ and g⊥ of Dy3+, and the hyperfine structure parameters A‖ and A⊥ of 161Dy3+ and 163Dy3+ in a La2Mg3(NO3)12 · 24H2O crystal are calculated by the perturbation formulas of the EPR parameters for a 4f9 ion in trigonal symmetry. In these formulas, the J-mixing among the 6HJ (J = 15/2, 13/2 and 11/2) states via crystal-field interactions, the mixtures of the states with the same J-value via spin-orbit coupling interaction and the interactions between the lowest Kramers doublet Γγ and the same irreducible representations in the other 20 Kramers doublets ΓX via the crystal-field and orbital angular momentum (or hyperfine structure) are all considered. The crystal-field parameters for the studied Dy3+ center are obtained with the superposition model. The calculated results are in good agreement with the observed values.

Studies of local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) crystals

2021 ◽  
Vol 76 (4) ◽  
pp. 299-304
Author(s):  
Fu Chen ◽  
Jian-Rong Yang ◽  
Zi-Fa Zhou
Keyword(s):  
Crystal Field ◽  
Elongation Ratio ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Epr Parameters ◽  
Structure Constants ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic ◽  
Theoretical Results ◽  
Good Agreement

Abstract The electron paramagnetic resonance (EPR) parameters (g factor g i , and hyperfine structure constants A i , with i = x, y, z) and local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) are theoretically investigated using the high order perturbation formulas of these EPR parameters for a 3d 9 ion under orthorhombically elongated octahedra. In the calculations, contribution to these EPR parameters due to the admixture of d-orbitals in the ground state wave function of the Cu2+ ion are taken into account based on the cluster approach, and the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the studied EPR parameters with the local structures of the Cu2+ centers. Based on the calculations, the Cu–H2O bonds are found to suffer the axial elongation ratio δ of about 3 and 2.9% along the z-axis, meanwhile, the planar bond lengths may experience variation ratio τ (≈3.8 and 1%) along x- and y-axis for Cu2+ center in (NH4)2Zn(SO4)2·6H2O and Rb2Zn(SO4)2·6H2O, respectively. The theoretical results show good agreement with the observed values.

On The EPR Parameters of Divalent Cobalt in ZnX (X = S, Se, Te) And CdTe

2004 ◽  
Vol 59 (12) ◽  
pp. 938-942 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Charge Transfer ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Paramagnetic Resonance ◽  
A Value ◽  
Epr Parameters ◽  
Divalent Cobalt ◽  
Structure Constants ◽  
Electron Paramagnetic

The electron paramagnetic resonance (EPR) parameters g and the hyperfine structure constants A of Co2+ in ZnX (X = S, Se, Te) and CdTe are studied, using the perturbation formulas of the EPR parameters for a 3d7 ion in tetrahedra based on two mechanism models. In these formulas, both the contributions from the conventional crystal-field (CF) mechanism and those from the charge-transfer (CT) mechanism are taken into account. According to the investigations, the sign of the g-shift ΔgCT from the CT mechanism is the same as ΔgCF from the CF mechanism, whereas the contributions to the A value from the CF and CT mechanisms have opposite signs. Particularly, the contributions to the EPR parameters from the CT mechanism increase rapidly with increase of the spin-orbit coupling coefficient of the ligand and the covalency effect of the systems, i. e. S2− < Se2− < Te2−.

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