Experimental and theoretical studies on the linear and nonlinear optical properties of lead phosphate crystals LiPbPO4
Literature Information
Ying Wang, Zhihua Yang, Shilie Pan
Phosphates with noncentrosymmetric (NCS) structures usually display short ultraviolet (UV) cut-off edges, but often exhibit weak powder second harmonic generation (SHG) intensities. Here we synthesized a NCS-phosphate, LiPbPO4, that achieves a desired balance between UV transparency, a cut-off edge of about 232 nm, and large SHG activity (about 3 × KDP). The three dimensional (3D) framework of LiPbPO4 consists of PO4 and LiO4 tetrahedra that are corner-shared, forming wide channels where lead cations reside. Local dipole moments for the PO4 and LiO4 tetrahedra as well as lead polyhedra in a unit cell were calculated. First-principles calculations have been performed for better understanding the structure–property relationships in LiPbPO4. In addition, to further explore spatial distribution of the electronic states dominating the NLO activity, the SHG density method was employed.
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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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