摘要
按照零场分裂（ＺＦＳ）的三阶微扰理论和叠加晶场模型，建立了ＺＦＳ参量Ｄ与ＣｓＣｄＦ_３：Ｃｒ^（３＋）晶格结构之间的定量关系；同时考虑了晶格畸变和Ｃｄ^（２＋）空位对零场分裂参量Ｄ的贡献，计算了ＣｓＣｄＦ_３：Ｃｒ^（３＋）晶体的零场分裂参量Ｄ，计算结果与实验符合甚好．证明了晶格畸变和Ｃｄ^（２＋）空位的存在；同时得到包围 Ｃｒ^（３＋）离子的 Ｆ~－离子向中心 Ｃｒ^（３＋）离子分别移动Ｘ_１＝０．００２９１ｎｍ，Ｘ_２＝０．００１ｎｍ，Ｘ_３＝０．００２６ｎｍ．ＣｓＣｄＦ_３：Ｃｒ^（３＋）晶体基态的ＺＦＳ主要来自Ｃｄ^（２＋）空位，但晶格畸变的贡献是不能忽略的．
The quantificational relationship between EPR zero-field splitting parameter D and structure parameters of Cr^(3+) vacancy centre in CsCdF_3: Cr^(3+) crystals was established according to the superposition model and third-order perturbation theory. The existence of Cd^(2+) vacancy and the lattice distortion were verified. Meanwhile, F^- ion moving toward the central Cr^(3+) ion by X_1=0.00291nm, X_2=0.001nm, X_3=0.00262nm was obtained. Good agreement between the theoretical results and the experimental values shows that the assumption of the Cd^(2+) vacancy and the lattice distortion is reasonable. Although the main of source of the tetragonal crystal field comes from the Cd^(2+) vacancy caused by the charge compensation, the contribution of the lattice distortion can not be neglected.
出处
《无机材料学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第4期595-599,共5页
Journal of Inorganic Materials
基金
陕西省教委专项基金
陕西省自然科学基金
关键词
ZFS
晶格畸变
氟化物晶体
掺铬离子
激光晶体
CsCdF_3:Cr^(3+) crystals
zero- field parameter
Cd^(2+) vacancy
lattice distortion
