2025/03/10 by Fuming Li, Shilie Pan, Li, Fuming +3
Materials Science · Physics and Astronomy · #Crystal Structures and Properties #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nonlinear Optical Materials Research #Photorefractive and Nonlinear Optics
paper · pdf · doi:10.48550/arxiv.2503.07309
openalex publication_date 2025/03/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Material systems with lone-pair electrons have long been a treasure trove in the search for large second harmonic generation effects. Revealing the origin of second harmonic generation in nonlinear optical materials can provide theoretical guidance for the design of new materials. In this work, the origin of second harmonic generation in non-centrosymmetric materials containing lone pair electrons is revealed by analyzing the orbital interactions on the sublattice. Stereochemically inactive Pb 6s orbitals with high symmetry in CsPbCO3F contribute less to the second harmonic generation. In contrast, the contribution of stereochemically active Pb 6s orbital in PbB5O7F3 and PbB2O3F2 is more obvious. Significantly, the orbitals of the interaction between lead and oxygen make a very significant contribution because these orbitals are located at the band edge and in non-centrosymmetric sublattices.