Premium
Investigations on the local structures of the two trigonal Er 3+ centers in KMgF 3
Author(s) -
Wu ShaoYi,
Dong HuiNing,
Wei WangHe
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200402098
Subject(s) - octahedron , dodecahedron , trigonal crystal system , chemistry , ion , crystallography , vacancy defect , impurity , atomic physics , physics , crystal structure , organic chemistry
The local structures of the two trigonal Er 3+ ( 167 Er) centers I and II in KMgF 3 are theoretically studied using the perturbation formulas of the g factors for a 4f 11 ion in trigonal symmetry. In these formulas the contributions to the g factors from the second‐order perturbation terms and admixtures of various states are taken into account. Based on the studies, the centers I and II are attributed to, respectively, the Er 3+ impurity occupying the octahedral Mg 2+ site with a K + vacancy V K and the dodecahedral K + site with a Mg 2+ vacancy V Mg along the C 3 axis due to charge compensation. According to the calculations, the Er 3+ ion in either center is found to undergo an axial displacement Δ Z L ( L = I or II) towards the compensator ( V K or V Mg ) along the C 3 axis because of electrostatic attraction. The calculated g factors for both the Er 3+ centers based on the displacements Δ Z L show reasonable agreement with the observed values. The local structures of the two centers are discussed. The theoretical studies in this paper may be useful for understanding the optical properties of Er 3+ ‐doped KMgF 3 . (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)