在压力下La_{3}Ni_{2}O_{7}的相关电子结构
Viktor Christiansson1, Francesco Petocchi2, Philipp Werner1
1Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland.
Physical review letters
|December 1, 2023
概括
在高压下La$_{3}$Ni$_{2}$O$_{7}$的超导性显示电荷条纹形成,由3d$_{z^{2}}$轨道驱动. 这种订购倾向被穴位兴奋剂抑制.
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
- 量子化学 是一个量子化学.
背景情况:
- 在双层尼基酸盐中观察到的高压超导率La$_{3}$Ni$_{2}$O$_{7}$高达78 K.
- 了解正常状态属性和低能模型对于理论进步至关重要.
研究的目的:
- 研究La$_{3}$Ni$_{2}$O$_{7}$的高压阶段的相关电子结构.
- 为这种材料系统制定相关的低能耗模型.
主要方法:
- 采用多体方法,包括GW,动态平均场理论 (DMFT),扩展的DMFT (EDMFT) 和GW+EDMFT.
- 在计算中使用了现实的,依赖频率的相互作用参数.
主要成果:
- GW+EDMFT揭示了导致电荷条纹形成的非局部相关性和选效应.
- 在这个过程中,3d$_{z^{2}}$轨道被确定为主要的活跃轨道.
- 讨论了稀土自我兴奋剂口袋的相关性,并指出通过洞兴奋剂抑制订购.
结论:
- 相关的电子结构在高压下表现出电荷条纹形成的不稳定性.
- 了解轨道活动和兴奋剂效应是理解La$_{3}$Ni$_{2}$O$_{7}$电子性质的关键.
相关概念视频
Trends in Lattice Energy: Ion Size and Charge
23.9K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.9K
Valence Bond Theory
8.6K
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...
8.6K
Electron Configuration of Multielectron Atoms
41.7K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
41.7K
Crystal Field Theory - Octahedral Complexes
26.6K
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...
26.6K
Electron Configurations
16.7K
Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
16.7K
Van der Waals Equation
4.1K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.1K


