人工晶体学报2025，Vol.54Issue(9)：1547-1557,11.DOI:10.16553/j.cnki.issn1000-985x.2025.0078
YPO4双折射率增益机制和晶格工程调控策略研究
Birefringence Enhancement Mechanism and Lattice Engineering Controlling Strategy of YPO4
摘要
Abstract
Rare-earth phosphates are recognized as novel ultraviolet/deep-ultraviolet optical materials due to their wide bandgaps and excellent optical properties.In this work,two analogous structures(Ⅰ:ICSD No.24514 and Ⅱ:ICSD No.133671)of yttrium phosphate(YPO4)crystals were identified through high-throughput screening of the inorganic crystal structure database(ICSD).First-principles calculations were systematically employed to investigate the electronic structures and optical properties of these compounds.Computational simulations were conducted to verify the feasibility and reliability of regulating bandgap and birefringence in YPO4 crystals through direct lattice parameter manipulation.The results demonstrate remarkable birefringence modulation under lattice engineering:full-dimensional lattice compression to 70％of the original size induced birefringence changes of 0.052(phase Ⅰ)and 0.057(phase Ⅱ)at 1 064 nm wavelength,while uniaxial compression along the c-axis(70％strain)yielded 0.029(phase Ⅰ)and 0.031(phase Ⅱ).Both PO4 and YO8 groups were found to contribute significantly to the birefringence of YPO4.Atomic-level analysis reveals that P and O atoms predominantly determine the birefringence orientation,whereas Y atoms play a crucial role in modulating the birefringence efficiency through lattice distortion.This systematic investigation confirms the effectiveness of lattice engineering in birefringence regulation,providing novel insights for designing advanced optical materials and expanding application scenarios for nonlinear optical crystals.关键词
磷酸钇晶体/密度泛函理论/双折射/晶格工程/实空间原子切割/Born有效电荷Key words
YPO4 crystal/density functional theory/birefringence/lattice engineering/real-space atom cutting/Born effective charge分类
通用工业技术引用本文复制引用
韩懿博,吉旭,井群,朱宣恺,艾孜再姆·吾布力塔依尔,赵文豪,曹鑫佳..YPO4双折射率增益机制和晶格工程调控策略研究[J].人工晶体学报,2025,54(9):1547-1557,11.基金项目
国家级大学生创新训练计划项目(202310755096) （202310755096）
