Theoretical research of the spin-Hamiltonian parameters for two rhombic W5+ centers in KTiOPO4 (KTP) crystal through a two-mechanism model

2016 ◽  
Vol 497 ◽  
pp. 31-33 ◽  
Author(s):  
Yang Mei ◽  
Bo-Wei Chen ◽  
Chen-Fu Wei ◽  
Wen-Chen Zheng
Keyword(s):  
Theoretical Research ◽  
Spin Hamiltonian ◽  
Mechanism Model ◽  
Ktp Crystal ◽  
Hamiltonian Parameters

Investigations of the spin Hamiltonian parameters for VO2+ ions in KZnClSO4 ⋅ 3H2O single crystals

2017 ◽  
Vol 31 (02) ◽  
pp. 1650262
Author(s):  
Chao Tu ◽  
Linhua Xie ◽  
Xiangrong Du
Keyword(s):  
Single Crystals ◽  
Coupling Model ◽  
Spin Hamiltonian ◽  
Third Order ◽  
Ion Clusters ◽  
Mechanism Model ◽  
Double Spin ◽  
State Formula ◽  
High Valence State ◽  
Hamiltonian Parameters

The spin Hamiltonian parameters of VO[Formula: see text] in KZnClSO[Formula: see text]3H2O single crystals are calculated from the third-order perturbation formulas based on the double spin–orbit coupling model for the tetragonal transition-ion clusters in crystals with the ground state [Formula: see text]. In the paper, both the crystal-field (CF) mechanism and the charge-transfer (CT) mechanism (double-mechanism model) are considered to calculate the spin Hamiltonian parameters. The calculated results are in agreement with the experimental data. Moreover, the calculated results show that the CT mechanism cannot be omitted for a high-valence state V[Formula: see text] ions in KZnClSO[Formula: see text]3H2O single crystals. The tetragonal field parameters are also acquired in the paper.

Studies of the Spin Hamiltonian Parameters for Cubic V2+, Cr3+, and Mn4+ Centers In MgO and CaO, Based on Two Mechanism Models

2004 ◽  
Vol 59 (10) ◽  
pp. 689-693 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong
Keyword(s):  
Charge Transfer ◽  
Hyperfine Structure ◽  
Crystal Field ◽  
Structure Constant ◽  
Order Perturbation ◽  
Spin Hamiltonian ◽  
Mechanism Model ◽  
Hyperfine Structure Constant ◽  
Hamiltonian Parameters ◽  
Theoretical Results

The high-order perturbation formulas of the spin Hamiltonian (SH) parameters g-shift Δg (=g−gs) and the hyperfine structure constant A for a 3d3 ion in cubic octahedra are established, based on the two mechanism model. In this model, not only the contributions from the conventional crystal-field (CF) mechanism, but also those from the charge-transfer (CT) mechanism are taken into account. These formulas are applied to the investigation of the SH parameters of cubic V2+, Cr3+ and Mn4+ centers in MgO and CaO. Based on these studies, the sign of Δg due to the CT mechanism is opposite to that due to the CF mechanism, while the signs of the A factor due to the CF and CT mechanisms are equal. The theoretical results, including the contributions from the CF and CT mechanisms, agree better with the observed values than those containing only the conventional CF mechanism.

Investigations of spin-Hamiltonian parameters and defect structure for Mn4+ in Al2O3 from a two-mechanism model

2008 ◽  
Vol 245 (4) ◽  
pp. 756-760 ◽  
Author(s):  
Xiao-Xuan Wu ◽  
Wen-Lin Feng ◽  
Wang Fang ◽  
Wen-Chen Zheng
Keyword(s):  
Defect Structure ◽  
Spin Hamiltonian ◽  
Mechanism Model ◽  
Hamiltonian Parameters
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