Cs_2NaMF_6:Fe^(3+)(M=Al,Ga)体系局域结构理论研究

Theoretical Investigfation of Local Structure for Cs_2NaMF_6:Fe^(3+)(M=Al,Ga) Compounds

构建了d5组态离子在三角晶体场中包含电子-电子间库仑相互作用、自旋-轨道耦合相互作用及配位体相互作用的完全能量矩阵,通过对角化完全能量矩阵研究了过渡金属Fe3+离子掺杂Cs2NaMF6(M=Al,Ga)体系的局域晶格结构.得到了Cs2NaMF6:Fe3+(M=Al、Ga)体系中局域结构参量,对Cs2NaAlF6:Fe3+体系,R=0.18784 nm,θ=55.524°,而对Cs2NaGaF6:Fe3+体系,R=0.188 12 nm,θ=55.406°.

The matrices of the electron-electron repulsion,the spin-orbit coupling,and ligand-field interaction for a d5 ion at trigonal sites are constructed to study the relationship between the electronic states and local structures.By diagonalizing the complete energy matrix,the local structure of the（FeF6）3-complex around Fe3＋ impurity ion in hexagonal fluoroelpasolite crystals Cs2NaMF6（M=Al,Ga） has been investigated.The local distortion parameters and for（FeF6）3-complex are determined.