晶体的光弹性与 scheelite 结构:量子力学计算量子力学计算
Nataliya M Demyanyshyn1, Bohdan G Mytsyk1, Anatoliy S Andrushchak2
1Karpenko Physico-Mechanical Institute, 5 Naukova St, Lviv, 79601, Ukraine.
概括
密度函数理论 (DFT) 的计算揭示了石晶体的完整弹性,焦光学和光弹性张量常数. BaWO4和PbWO4显示出作为有效的声光材料的承诺.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 斯基利特晶体 (CaMoO,BaMoO,BaWO,PbWO) 是技术上相关的材料.
- 了解它们的弹性,焦光学和光弹性特性对于光学应用至关重要.
研究的目的:
- 计算一组完整的弹性,焦光学和光弹性张量常数,用于石晶体.
- 评估这些晶体作为声光材料的潜力.
- 开发一种方法来初步评估光弹性特性.
主要方法:
- 使用CRYSTAL17软件包进行密度函数理论 (DFT) 计算.
- 调制参数的计算基于压视和弹性合规张量常数.
- 使用指示面进行光弹性和声光学异质的分析.
主要成果:
- 对于CaMoO,BaMoO,BaWO和PbWO,确定了弹性,焦光学和光弹性张量常数的完整集.
- 对于特定的压光相互作用,发现了高调制参数 (16-17 × 10-12 m2 N-1).
- BaWO和PbWO被确定为有前途的声光材料,其优点为M2~20 × 10-15 s3 kg-1 .
结论:
- 提出的基于DFT的方法有效评估光弹性特性.
- BaWO4和PbWO4晶体对声光器件应用具有重大潜力.
- 这种方法有助于选择用于光学工程和合成的材料.
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