Theoretical investigation for the EPR g-factors of the mixed ground state in NaCl: Ag2+ crystals

摘要

In this paper, it is considered that the local structure of the (AgCl _6)~(4-) cluster for the NaCl: Ag~(2+) crystal is of the axially elongational D4h symmetry which possesses the weaker rhombic distortion at 〈0 0 1〉 lattice site. The mechanism for an admixture of the 2A1g into the ground state 2B1g is taken into account. The electron paramagnetic resonance (EPR) g factors of NaCl: Ag~(2+) are studied by using the double spin-orbit coupling model and an approximation of a semiempirical molecular orbit. The EPR g factors for the NaCl: Ag~(2+) crystals are reasonably explained as well as the good agreement between the calculated values and the experimental data is obtained.