稀土尼基酸盐中合电子结构转换的能量
Alexander Hampel1, Peitao Liu2, Cesare Franchini2,3
1Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland.
概括
稀土尼基酸盐是一种稀土尼基酸盐.
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
- 固态化学 固态化学
背景情况:
- 稀土酸盐表现出与结构扭曲相关的金属绝缘体过渡.
- 准确地建模这种合的电子结构不稳定性在理论上是要求很高的.
研究的目的:
- 量化描述稀土尼基酸盐中合的电子结构不稳定性.
- 阐明结构扭曲和电子相关性之间的相互作用.
主要方法:
- 采用了密度函数理论 (DFT) 和动态平均场理论 (DMFT) 的充电自相一致的组合.
- 从受约束的随机相近似法 (cRPA) 中纳入选的相互作用参数.
- 同时考虑结构和电子自由度.
主要成果:
- 对电荷不成比例的绝缘状态的电子不稳定性对于稳定结构扭曲至关重要.
- 由于这种合,过渡表现出明显的第一阶级特征.
- 减少八面体旋转抑制电子不稳定性,削弱相关性效应.
结论:
- 理论方法准确地预测了尼基酸盐中的结构扭曲.
- 提供了对结合的结构和电子属性的全面了解.
相关概念视频
Crystal Field Theory - Octahedral Complexes
25.8K
Crystal Field Theory
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...
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...
25.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
40.9K
Tetrahedral 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...
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...
40.9K
Valence Bond Theory
8.4K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.4K
Colors and Magnetism
11.4K
Color in Coordination Complexes
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...
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...
11.4K
Properties of Transition Metals
24.6K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
24.6K


