A theoretical analysis of zero-field splitting of Mn2+doped Cs2NaLaCl6

Abstract

Substitutions options for Mn2+doped single crystals of Cs<inf>2</inf>NaLaCl<inf>6</inf>at room temperature have been analyzed in detail using a semi-empirical superposition model (SPM) analysis. The presence of two structurally different Mn2+centers have been shown theoretically and structural mechanisms around these centers have been investigated through various modeling cases. Comparison of the theoretical and experimental ZFSPs values obtained from EPR measurements enables analysis of the structural distortions at the Na+and La3+sites. It is found that (MnCl<inf>5</inf>O)5-cluster model for Na+ion site and off-center displacement of Mn2+ion model for La3+ion site are suitable at the first center and the second center, respectively. It is shown that the structural situations after Mn2+doping into Cs<inf>2</inf>NaLaCl<inf>6</inf>can be reasonably explained within the framework of SPM calculations. © 2020 Elsevier B.V., All rights reserved.