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

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.

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Studies of the g Factors and the Hyperfine Structure Constants for the Octahedral Interstitial Mn2+ and Cr+ Impurities in Silicon

Zeitschrift für Naturforschung A ◽

10.5560/zna.2012-0115 ◽

2013 ◽

Vol 68 (5) ◽

pp. 337-342 ◽

Cited By ~ 1

Author(s):

Bo-Tao Song ◽

Shao-Yi Wu ◽

Zhi-Hong Zhang ◽

Li-Li Li

Keyword(s):

Experimental Data ◽

Charge Transfer ◽

Hyperfine Structure ◽

Crystal Field ◽

Structure Constant ◽

Cluster Approach ◽

Hyperfine Structure Constant ◽

Structure Constants ◽

Good Agreement ◽

G Factors

The g factors and the hyperfine structure constants for the octahedral interstitial Mn2+ and Cr+ impurities in silicon are theoretically studied using the perturbation formulas of these parameters for an octahedral 3d5 cluster. In the calculations, both the crystal-field and charge transfer contributions are taken into account in a uniform way, and the related molecular orbital coefficients are quantitatively determined from the cluster approach. The theoretical g factors and the hyperfine structure constants are in good agreement with the experimental data. The charge transfer contribution to the g-shift (≈g-gs, where gs ≈ 2:0023 is the spin only value) is opposite (positive) in sign and about 51% - 116% in magnitude as compared with the crystal-field one for Mn2+ and Cr+, respectively. Nevertheless, the charge transfer contribution to the hyperfine structure constant has the same sign and about 12% - 19% that of the crystal-field one. Importance of the charge transfer contribution shows the order Cr+ < Mn2+ due to increase of the impurity valence state in the same host, especially for the g factor.

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Theoretical Studies of the EPR Parameters for Rh+ in NaCl

Defect and Diffusion Forum ◽

10.4028/www.scientific.net/ddf.303-304.125 ◽

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.

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Theoretical studies of the anisotropic g factors for deoxygenated Y123

International Journal of Modern Physics B ◽

10.1142/s0217979215420175 ◽

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.

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Theoretical Studies of the EPR g Factors and the Hyperfine Structure Constants of Cr3+ in MgS and SrS

Zeitschrift für Naturforschung A ◽

10.1515/zna-2003-9-1005 ◽

2003 ◽

Vol 58 (9-10) ◽

pp. 503-506

Author(s):

Shao-Yi Wu ◽

Xiu-Ying Gao ◽

Wei-Zi Yan

Keyword(s):

Hyperfine Structure ◽

Coupling Coefficient ◽

Structure Constant ◽

Theoretical Studies ◽

Spin Orbit ◽

Cluster Approach ◽

Hyperfine Structure Constant ◽

Structure Constants ◽

G Factors

The EPR g factors and the hyperfine structure constant A factors for Cr3+ in MgS and SrS are theoretically studied by using the two-spin-orbit (S.O.)-coupling-coefficient formulas for a 3d3 ion in octahedra based on the cluster approach. In these formulas, both the contributions due to the S.O. coupling coefficient of the central 3d3 ion and that of ligands are taken into account. Based on these studies, the g and A factors of Cr3+ in both MgS and SrS are satisfactorily explained. The results are discussed.

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

Modern Physics Letters B ◽

10.1142/s0217984908016431 ◽

2008 ◽

Vol 22 (18) ◽

pp. 1739-1747 ◽

Cited By ~ 28

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.

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Studies of energy levels, hyperfine structure, and transition probabilities for neutral silicon

Canadian Journal of Physics ◽

10.1139/cjp-2015-0606 ◽

2016 ◽

Vol 94 (4) ◽

pp. 359-364 ◽

Cited By ~ 2

Author(s):

Miao Wu ◽

Guojie Bian ◽

Xiangfu Li ◽

Min Xu ◽

Quanping Fan ◽

...

Keyword(s):

Hyperfine Structure ◽

Quantum Electrodynamics ◽

Transition Probabilities ◽

Theoretical Calculations ◽

Energy Levels ◽

Structure Constant ◽

Hartree Fock ◽

Hyperfine Structure Constant ◽

Experimental Values ◽

Good Agreement

The multi-configuration Dirac–Hartree–Fock method and active space approach are used to investigate the energy levels, hyperfine structure constants, and transition probabilities of a neutral silicon atom. The contributions of Breit interactions and quantum electrodynamics correction are considered. Compared with other theoretical and experimental values of energy levels, our values are in good agreement; the discrepancies of the majority of energy levels calculated are within 1% of experimental values, and the energy levels calculated are very close to other theoretical values. The number of energy levels we considered is larger than that of any other theoretical calculations. The values of the hyperfine structure constant A of the radioactive 29Si atom that we calculated are in good agreement with experimental values. From these results we can predict the hyperfine structure constant A of other states of 29Si where no other theoretical results are available. The transition probabilities of neutral silicon have also been calculated and discussed.

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Investigations on the Hyperfine and Superhyperfine Interaction Parameters for Cs2GeF6:Mn4+

Zeitschrift für Naturforschung A ◽

10.1515/zna-2005-8-909 ◽

2005 ◽

Vol 60 (8-9) ◽

pp. 611-614 ◽

Cited By ~ 1

Author(s):

Shao-Yi Wu ◽

Xiu-Ying Gao ◽

Hui-Ning Dong

Keyword(s):

Hyperfine Structure ◽

Structure Constant ◽

Interaction Parameters ◽

Cluster Approach ◽

Hyperfine Structure Constant ◽

Mixing Coefficients ◽

Superhyperfine Interaction ◽

Unpaired Spin ◽

Orbital Mixing ◽

Spin Densities

The hyperfine structure constant A and the superhyperfine interaction parameters Aʹ and Bʹ of Cs2GeF6:Mn4+ are theoretically studied by the cluster approach. The orbital mixing coefficients and the unpaired spin densities in 2s, 2pσ and 2pπ fluorine orbitals are obtained from the optical spectra and the impurity-ligand distance of the studied system. Based on a uniform scheme, the parameters A, Aʹ and Bʹ (as well as the g factor) are reasonably explained. The results are discussed, and the unpaired spin densities of the 2s, 2pσ and 2pπ orbitals of the ligand F− are compared with those in previous works.

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Theoretical Studies of the Spin Hamiltonian Parameters for Fe0 and Mn– in Silicon Center

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.634-638.2518 ◽

2013 ◽

Vol 634-638 ◽

pp. 2518-2522

Author(s):

Min Quan Kuang ◽

Shao Yi Wu ◽

Bo Tao Song ◽

Xian Fen Hu

Keyword(s):

Experimental Data ◽

Hyperfine Structure ◽

Theoretical Studies ◽

Spin Hamiltonian ◽

Cluster Approach ◽

Valence States ◽

Structure Constants ◽

Hamiltonian Parameters ◽

Theoretical Results ◽

Good Agreement

The spin Hamiltonian parameters (g factors and the hyperfine structure constants) for the octahedral interstitial Fe0and Mn in silicon are theoretically investigated using the perturbation formulas of these parameters for a 3d8ion under octahedral environments based on the cluster approach. The theoretical results show good agreement with the experimental data, and the ligand contributions should be considered due to the strong covalency of the systems. The interstitial occupation of the above novel 3d8impurities of rare valence states in silicon is discussed.

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