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Theoretical Studies of the EPR Parameters for 3d～1 Ions in Tetragonal Octahedral Crystals

Author: FanYingJuan
Tutor: ZhengWenZuo
School: Sichuan University
Course: Condensed Matter Physics
Keywords: Crystal Field Theory Electron paramagnetic resonance (EPR) Transition metal ions Double spin - orbit coupling model Ti3 ion V4 ion
CLC: O481
Type: Master's thesis
Year: 2005
Downloads: 119
Quote: 3
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Abstract


3d 1 ions such as Ti 3 and V 4 is an important transition metal ions , some of the laser crystal , luminous crystals, nonlinear optical crystals, minerals even living in the body contain 3d 1 ions, so people with 3d 1 ion electron paramagnetic resonance spectra of substances (EPR) conducted extensive research , has accumulated a more experimental data . However , compared with the D- state ion 3d 9 ions , the theoretical research work carried out more enough. This is mainly manifested in the majority of studies used a rough second order perturbation formulas , especially considering only the central 3d 1 ion spin - orbit coupling coefficient on the EPR parameters (g factors and hyperfine structure constants A factor ) contributions , while ignoring the ligand spin - orbit coupling coefficient by covalent effect on the EPR parameters contribution. Thus, the number of experimental data does not get a reasonable explanation, because EPR parameters for 3d 1 impurity defects in the structure is very sensitive , was not able to EPR ??parameters from the right of reasonable access to 3d theoretical analysis 1 impurity defect structure. 3d 1 ion spin - orbit coupling coefficient ζd0 generally relatively small, such as ζ d 0 (Ti 3 ) ≈ 154 cm -1 , ζ d 0 (V 4 ) ≈ 248 cm -1 < / sup>. Even the spin - orbit coupling coefficient is small ligands such as O 2 - (ζp0 ≈ 150 cm? 1), F? (Ζp0 ≈ 220 cm? 1) and Cl - (ζ p 0 ≈ 587 cm -1 ), and it is also not far , therefore , should be included 3d n ions and ligand ions spin - orbit coupling coefficient contribution dual spin - orbit coupling parameter model . This thesis on the use of a semi- empirical molecular orbital method, 3d 1 ions in the four corners of compressed octahedral crystal field EPR parameters are derived based on the dual spin - orbit coupling parameter model based on the order perturbation formulas. These formulas are no previous reports . Application of these formulas , we studied the 3d1 ion in the following materials EPR parameters and get the impurities of the defect structure of some information. (1) Ti 3 ions in cubic ABF 3 perovskite , including positive perovskite KMgF 3

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CLC: > Mathematical sciences and chemical > Physics > Solid State Physics > Solid State Theory
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