Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1808402 | Physica B: Condensed Matter | 2016 | 6 Pages |
Abstract
The local structures and spin Hamiltonian parameters (SHPs, g factors, hyperfine structure constants and superhyperfine parameters) are theoretically investigated for the two orthorhombic Rh2+centers R4 and R5 in AgCl microcrystals. Center R4 is ascribed to the impurity Rh2+substituted for Ag+ with two H2O molecules substituted for the nearest neighbor ligands Clâ along the [100] and [010] axes, each with one next nearest neighbor Ag+ vacancy (VAg) due to charge compensation. The impurity Rh2+is found to experience a small off-center displacement 0.006Â Ã
along the [1¯1¯0] axis because of the electrostatic interactions of the substitutes and the VAg. Center R5 is attributed to the impurity Rh2+substituted for Ag+ associated with one H2O molecule substituted for the nearest neighbor ligand Clâ along the [100] axis and one next nearest VAg along the [010] axis. Due to the effective positive charge of the substitute, Rh2+ is repulsed away from the substitute by about 0.008 Ã
along the [1¯00] axis, while the intervening ligand Clâ in Rh2+and VAg suffers a small inward displacement 0.010 Ã
towards the center of octahedron. The calculated SHPs based on the above local structures show good agreement with the experimental data for both centers.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Xian-Fen Hu, Shao-Yi Wu, Guo-Liang Li, Chang-Chun Ding, Li-Juan Zhang,