对BaFeO3氧化物的兴奋剂作用:光学,电子,磁性和热电性质
Md Riad Khan1, Sanzida Naznin Mim1, Zihad Hossain1
1Department of Physics, Pabna University of Science and Technology Pabna-6600 Bangladesh lokman.cu12@gmail.com.
RSC advances
|October 15, 2025
概括
带有反 (Sb) 合剂的铁酸盐 (BaFeO3) 为基矿提供了一种无毒的替代品. 这项研究表明,Sb兴奋剂增强了BaFeO3的热电特性和光学透明度,使其成为先进应用的有希望的材料.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学计算化学
背景情况:
- 矿氧化物通过兴奋剂表现出可调节的特性,这对于先进的材料应用至关重要.
- (Pb) 化矿引发了毒性问题,需要研究环境良好的替代品,如 (Sb) 化矿.
研究的目的:
- 为了研究反 (Sb) 化铁酸 (BaFeO3) 的电子,磁性,结构性,光学和热电性质.
- 评估BaFe1-xSbxO3作为一种无,高性能材料的潜力.
主要方法:
- 利用基于密度函数理论 (DFT) 的全潜力线性增强平面波 (FP-LAPW) 方法.
- 运用博尔兹曼运输理论来计算运输属性.
- 在x = 0.125和x = 0.25的度下模拟Sb兴奋剂.
主要成果:
- 化剂保持了BaFeO3的立方体结构,确保了结构稳定性.
- 增加的载体度和增强的热电功率 (ZT ≈0.50) 被观察到25%的Sb兴奋剂.
- 化剂降低了紫外线吸收和等离子频率,改善了光学透明度和降低了金属特性.
结论:
- 反 (Sb) 兴奋剂是一种可行的策略,可以提高BaFeO3.3的光学透明度和热电效率.
- BaFe1-xSbxO3是一个有前途的无矿材料,具有可调节的光电子和热电特性.
相关概念视频
Alkali Metals
Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals
Table 1: Properties of the alkali metals
Trends in Lattice Energy: Ion Size and Charge
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:
Properties of Transition Metals
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.
Colors and Magnetism
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 eye.
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 eye.
Ferromagnetism
Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
Fermi Level Dynamics
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...


