Studies of the spin-Hamiltonian parameters and defect structures for the tetragonal and cubic Yb3+ centers in AgCl crystal

The spin-Hamiltonian parameters, g factors and hyperfine structure constants, for the tetragonal and cubic Yb3+ centers in AgCl crystal are calculated from the complete diagonalization (of energy matrix) method. The calculations are based on the defect models that the tetragonal Yb3+ center is formed by the substitutional Yb3+ associated with two nearest Ag+ vacancy (VAg) along <001> and <001¯> axes (i.e., C4 axis) owing to charge compensation and in cubic Yb3+ center the two compensators VAg are remote. From the calculations, the spin-Hamiltonian parameters of both Yb3+ centers in AgCl are explained reasonably, the signs of hyperfine structure constants Ai(171Yb3+) and Ai(173Yb3+) are suggested, the above defect models of both Yb3+ centers are confirmed and their defect structures are determined.

Graphical abstractThe spin-Hamiltonian parameters (g factors and hyperfine structure constants) for the tetragonal and cubic Yb3+ centers in AgCl crystal are calculated from the complete diagonalization (of energy matrix) method. The defect structures of both Yb3+ centers are obtained from the calculation.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Spin-Hamiltonian parameters of two Yb3+ centers in AgCl are calculated. ► Calculations are based on the complete diagonalization method. ► Calculated results of both centers show good agreement with the observed values. ► The signs of hyperfine structure constants are suggested. ► The defect structures are obtained from calculations.