The impact of anionic group arrangement on the optical properties of the arsenate series†
Abstract
This study employs first-principles calculation methods to systematically investigate the relationship between the electronic structure and optical properties of arsenate crystals containing alkali metals, alkaline earth metals, and transition metals, with a particular focus on the impact of structure-inducing anisotropy disparity on their optical properties. Through response electron distribution anisotropy (REDA) methods and polyhedral distortion index D assessments, it is confirmed that the [AsO4] group is the primary contributor to optical anisotropy. Additionally, results show that the density and arrangement of the [AsO4] group significantly impact optical anisotropy, with high density and the “Neat Arrangement” (NA) serving as the optimal conditions. For non-centrosymmetric structures with second-harmonic generation (SHG) effects, such as A3AsO4 (A = Li, Na) and B3(AsO4)2 (B = Mg, Ca), analysis indicates that the [AsO4] group is the source of SHG, suggesting its potential as a nonlinear optical functional group. However, the SHG coefficients are influenced by the arrangement of anionic groups, where a symmetrical arrangement leads to a larger SHG effect.
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