Extracting the 4f-wavefunction of rare earth magnets from X-ray diffraction

从 X 射线衍射中提取稀土磁体的 4f 波函数

• 批准号: DP210103208
• 负责人: A/Prof Alessandro Soncini
• 金额: $ 13.92万
• 依托单位: The University of Melbourne
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2021
• 资助国家: 澳大利亚
• 起止时间: 2021-03-09 至 2022-10-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP210103208
• 关键词: Extracting; 4f; wavefunction; rare; earth

The project aims to develop a new combined computational quantum chemistry and experimental X-ray diffraction protocol to extract the 4f electron wavefunction in lanthanide magnetic materials. Results will be significant for the design and screening of efficient molecule-based magnets. Expected outcomes include detailed understanding of the influence of the chemical and crystal environment on single-molecule magnet properties, and benchmarking and development of new computational methods. Significant benefits include focused strategies to design and identify commercially viable lanthanide-based molecular memories, and advance our understanding of the quantum mechanics of strongly correlated 4f electron systems.

该项目旨在开发一种新的组合计算量子化学和实验 X 射线衍射协议，以提取镧系磁性材料中的 4f 电子波函数。结果对于高效分子磁体的设计和筛选具有重要意义。预期成果包括详细了解化学和晶体环境对单分子磁体特性的影响，以及新计算方法的基准测试和开发。显着的好处包括设计和识别商业上可行的基于镧系元素的分子存储器的集中策略，并增进我们对强相关 4f 电子系统的量子力学的理解。