锐钛矿中填隙V^(4+)的EPR参量的理论研究  

Studies of the EPR Parameters of the Interstitial V^(4+) in Anatase

作　　者：邬劭轶[1] 林季资[1] 付强[1] 张志红[1] 魏丽华[1] 

机构地区：[1]电子科技大学物理电子学院,成都610054

出　　处：《电子科技大学学报》2008年第4期556-557,605,共3页Journal of University of Electronic Science and Technology of China

摘　　要：采用离子簇模型,通过分析配体轨道和旋轨耦合作用的贡献,建立了改进的3d1离子在四角畸变八面体中电子顺磁共振(EPR)参量的微扰公式,能级间距可由重叠模型和局部结构数据给出。将该公式应用于锐钛矿(TiO2)中填隙V4+离子的EPR谱,讨论了配体轨道和旋轨耦合作用以及共价效应对EPR参量的贡献。理论结果与实验符合得很好,且比前人的计算,尤其是g∥和A∥有明显的改进,说明对这类共价性较强的体系,配体轨道和旋轨耦合作用的贡献不能忽略。The perturbation formulas of the electron paramagnetic resonance （EPR） parameters g factors g∥, g⊥ and the hyperfine structure constants A∥, A⊥ are established for a 3d^1 ion in tetragonally distorted octahedra, by including the contributions from the p-and s-orbitals as well as the spin-orbit coupling of the ligands based on the cluster approach. The related energy separations can be obtained from the superposition model （SPM） and local structure of impurity center. These formulas are applied to the studies of the EPR parameters for the interstitial V^4＋ in anatase （TiO2）. The calculated results of present work show better agreement than those of the previous studies with the observed values. It can be found that the contributions to the EPR parameters from the ligand orbitals and spin-orbit coupling interactions cannot be neglected for the systems with significant covalency.

关 键 词：锐钛矿 晶体场和自旋哈密顿 电子顺磁共振 旋轨耦合作用 V^4+ 

分 类 号：O703.7[理学—晶体学]