Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X=Cl, Br)

2006 ◽  
Vol 63 (3) ◽  
pp. 749-753 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong ◽  
Xiu-Ying Gao
Keyword(s):  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Local Structures ◽  
Hamiltonian Parameters

Theoretical studies of the spin Hamiltonian parameters and local structures for WO3 doped Zn3(PO4)2ZnO nanopowders

2020 ◽  
Vol 118 (17) ◽  
pp. e1741713
Author(s):  
Yi-Ming Xu ◽  
Shao-Yi Wu ◽  
Han-Zhang Liu ◽  
Wen-Tao Ye ◽  
Bao-Hua Teng ◽  
...  
Keyword(s):  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Local Structures ◽  
Hamiltonian Parameters

Theoretical studies of the spin Hamiltonian parameters and local structures for Ag2+ in AgCl and KCl crystals

2017 ◽  
Vol 58 (4) ◽  
pp. 667-674
Author(s):  
L.-J. Zhang ◽  
S.-Y. Wu ◽  
M.-Q. Kuang ◽  
X.-F. Hu ◽  
G.-L. Li
Keyword(s):  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Local Structures ◽  
Hamiltonian Parameters

Theoretical Studies of the Local Structures and Spin Hamiltonian Parameters for the Cu2+ Centers in Alkali Barium Borate Glasses

2013 ◽  
Vol 344 ◽  
pp. 89-93
Author(s):  
Wang He Wei ◽  
Min Lu ◽  
Chun Ju Hou
Keyword(s):  
Hyperfine Structure ◽  
Relative Elongation ◽  
Borate Glasses ◽  
Barium Borate ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Local Structures ◽  
Structure Constants ◽  
Hamiltonian Parameters ◽  
Good Agreement

The spin Hamiltonian parameters (g factors g||, g and the hyperfine structure constants A||, A) for the Cu2+centers in alkali barium borate glasses were theoretically studied based on the high-order perturbation formulas of these parameters for a 3d9ion in a tetragonally elongated octahedron. From the calculations, the ligand octahedra around Cu2+are suggested to suffer about 9.4%, 10.7%, and 11.1% relative elongation along C4 axis for the alkali barium borate glasses (Li-Ba-B, Na-Ba-B and K-Ba-B, respectively), the results are in good agreement with the observed values. In addition, the negative signs for A|| and A of the studied Cu2+centers were also suggested in the discussion.

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