不同的旋转轨道运算器在三价兰化物中分裂4f倍数的性能
1Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341000, China.
Journal of chemical theory and computation
|January 14, 2026
概括
旋轨道合在兰坦化物中对于它们的特性至关重要. 一些相对论运算符使用伪潜在方法准确预测能量水平,帮助稀土材料研究.
科学领域:
- 量子化学 是一个量子化学.
- 原子物理 原子物理
- 材料科学 材料科学 材料科学
背景情况:
- 旋转轨道 (SO) 合显著影响稀土材料的物理化学特性.
- 这些特性在光谱,光学和磁性应用中至关重要.
研究的目的:
- 系统地研究各种自旋轨道运算子在相对论哈密尔顿理论中的影响.
- 为了比较全电子和伪电位 (有效核电位) 框架,用于计算三价兰坦化离子 (Ln3+) 中的4f倍数能量水平.
主要方法:
- 使用不同的自旋轨道运算符的相对论哈密尔顿式.
- 使用全电子和小核伪电位方法进行了计算.
- 专注于三价兰坦化离子 (Ce3+Yb3+) 的4f倍数.
主要成果:
- 确定了特定的旋转轨道运算符 (Breit-Pauli,选核),当与小核心伪潜力一起使用时,可以准确地复制实验性SO分裂.
- 证明了使用这些运算符在兰化物系统的伪潜力框架中的可行性.
- 讨论了扰动性自旋轨道合方案的适用性.
结论:
- 选择的旋转轨道运算器,当与伪潜力方法相结合时,为研究兰坦化电子结构提供了可行的和准确的方法.
- 预计这些发现将有助于对化材料的光谱,光学和磁性质的研究.
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