title: Theoretical investigation of the EPR parameters and local structure for trigonal Yb3+ ion in Bi4Ge3O12 crystal.
abstract: Bi4Ge3O12 single crystals are of great interest for science research and engineering applications. In this paper, the electron paramagnetic resonance (EPR) g factors g||, gperpendicular of Yb3+ and hyperfine structure constants A||, Aperpendicular of 171Yb3+ and 173Yb3+ isotopes in Bi4Ge3O12 crystal are calculated from the perturbation formulas of these parameters. The crystal-field parameters are obtained from the superposition model and the crystal structure data. The EPR parameters for trigonal Yb3+ centers in Bi4Ge3O12 are reasonably explained by involving the defect structures of impurity Yb3+ centers. Based on the calculations, Yb3+ ion is found not to occupy exactly the host Bi3+ site, but to shift away from the center of oxygen octahedron by a distance DeltaZ approximately 0.317 A along C3 axis. The results are discussed.
authors: Institute of Applied Physics and College of Electronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, PR China. donghn@cqupt.edu.cn
authors: Hui-Ning
authors: HN
authors: Dong
authors: Jue
authors: J
authors: Wang
authors: Xin
authors: X
authors: Shuai
authors: Shao-Yi
authors: SY
authors: Wu
mesh_terms: D001729:Bismuth / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods*; D005857:Germanium / Q000737:chemistry*; D007477:Ions; D007554:Isotopes; D008956:Models, Chemical; D008962:Models, Theoretical; D015018:Ytterbium / Q000737:chemistry*
chemical_list: D007477:Ions; D007554:Isotopes; D005857:Germanium; C033301:bismuth oxide; D015018:Ytterbium; D001729:Bismuth