Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11
文献信息
Zhihua Yang, Shilie Pan, Xiaoyun Fan
A novel mechanism for the nonlinear optical (NLO) effects of vanadium borate crystals, Na3VO2B6O11 (NVB), with distorted VO4 groups was investigated. A comprehensive analysis of the structure–property relationship was performed by combining the experimental measurements, the electronic structures calculations, the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties. The contribution of a (VO4)3− anionic group to the second harmonic generation (SHG) response was more pronounced than that of the (BO3)3− anionic group, which plays a virtual role in the SHG effects in NVB. The anionic (BO3)3− groups make dominant contributions to the birefringence, whereas the contribution of the V5+ cations to these linear optical effects is negligible.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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