Studies of the ð?‘” factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

Pramana

L L Li¹  Y X Hu¹  S Y Wu1 2¹  X F Wang¹ 

[1] Department of Applied Physics, University of Electronic Science & Technology of China, Chengdu 610054, People's Republic of China$$

关键词: Electron paramagnetic resonance;    crystal- and ligand-field theory;    hyperfine interactions;    Ni3+;    KMgF3;    RbCaF3;    CsCaF3.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

The 𝑔 factors and the ligand superhyperfine parameters 𝐴′ and 𝐵′ for Ni3+ in KMgF3, CsCaF3 and RbCaF3 are theoretically studied from the formulas of these parameters for a 3d7 ion under octahedral environments in the weak field scheme. The unpaired spin densities for the fluorine 2s, 2p𝜎 and 2p𝜋 orbitals are quantitatively determined from the molecular orbital and configuration interaction coefficients based on the cluster approach. The calculated results show good agreement with the experimental data, based on only one adjustable parameter (i.e., the proportionality factor 𝜌 related to the ligand s- and p-orbitals). The superhyperfine parameters for the axial and planar ligands in RbCaF3:Ni3+ are satisfactorily interpreted from the different impurity–ligand distances due to the elongation of the ligand octahedron during cubic-to-tetragonal phase transition.

【 授权许可】

Unknown