相关实验视频
Updated: Sep 19, 2025

Low-energy Cathodoluminescence for OxyNitride Phosphors
Published on: November 15, 2016
A3Sc(PO4) 2 (A = Li,Na):稀土离子有效调节酸盐结构,以增强双折射
Hongheng Chen1, Xudong Leng1, Mei Hu1
1Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, and Key Laboratory of Oil & Gas Fine Chemicals, Ministry of Education and Xinjiang Uyghur Autonomous Region, School of Chemical Engineering and Technology, Xinjiang University, Urumqi 830017, China. qunjing@xju.edu.cn.
通过计算预测了两种新的稀土酸盐,Li3Sc(PO4) 2和Na3Sc(PO4) 2. 这些材料提供了大带间隙的平衡和改进的双断率,这对于光学应用至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料设计设计 计算材料设计
背景情况:
- 酸盐表现出多样化的结构和特性,作为离子导体,体和非线性光学材料发现应用.
- 开发具有定制性质的新型酸盐仍然是研究的一个活跃领域.
研究的目的:
- 通过计算预测具有增强光学性能的新型稀土酸盐.
- 为了研究A3Sc(PO4)2 (A = Li,Na) 的电子结构和光学特性.
主要方法:
- 人工蜂群 (ABC) 算法用于结构预测.
- 电子结构和属性的初始总能计算.
- 实时空间原子切割 (RSAC) 分析财产来源.
主要成果:
- 成功预测了两种新的稀土酸盐:Li3Sc(PO4) 2和Na3Sc(PO4) 2.2.
- 这些化合物表现出大带隙 (Li3Sc(PO4)2: 6.077 eV,Na3Sc(PO4)2: 5.085 eV) 和改善的双断率 (Li3Sc(PO4)2: 0.046,Na3Sc(PO4)2: 0.058在1064nm).
- 双重破裂主要归因于SCO6组.
结论:
- 预测的稀土酸盐提供了大型带隙和合适的双断裂的理想组合.
- 引入稀土离子是设计具有平衡光学性质的酸盐的有效策略.
更多相关视频
09:38Fabrication Procedures and Birefringence Measurements for Designing Magnetically Responsive Lanthanide Ion Chelating Phospholipid Assemblies
Published on: January 3, 2018
07:24Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
相关概念视频
Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
Valence Bond Theory
Ionic Bonding and Electron Transfer
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...