在基于CaCu5结构的4个无f铁磁体中磁性异性质的起源
German D Samolyuk1, K D Belashchenko2, David S Parker1
1Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, United States of America.
概括
我们使用第一原理计算在YCo5,YCo4B和Y3Co13B2中探索了磁晶异构性. 旋转轨道合和靠近费米水平的电子状态是理解这种异构性的关键.
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
- 计算材料科学科学 计算材料科学
背景情况:
- 磁晶异质性对于永久磁铁的性能至关重要.
- 了解金属间的异性质起源指导材料设计.
- 基于CaCu5的结构提供可调节的磁性.
研究的目的:
- 研究4f无电子介金属中磁晶异性质的起源.
- 阐明电子结构和旋转轨道合的作用.
- 在单个站点和两个站点层面分析异构性贡献.
主要方法:
- 基于密度函数理论的第一原则计算.
- 电子带结构在费米水平附近的分析.
- k 解析的异构性计算和单位/双位式式分解.
主要成果:
- 在YCo5,YCo4B和Y3Co13B2.2.的费米水平附近确定了狭窄的3D波段.
- 确定自旋轨道合作为YCo5.5中异性质的主要来源.
- 在k-resolved分析中,在kz=0平面附近发现了显著的异构性贡献.
- 突出了蜂子网上Co原子的实质性单站点贡献.
结论:
- 这项研究阐明了这些基于的金属间的磁晶异性质的根本起源.
- 旋转轨道合和的特定电子状态至关重要.
- 亚格子贡献为设计新型磁性材料提供了洞察力.
相关概念视频
Ferromagnetism
2.4K
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...
2.4K
Colors and Magnetism
11.6K
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...
11.6K
Valence Bond Theory
8.5K
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...
8.5K
Crystal Field Theory - Octahedral Complexes
26.3K
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...
26.3K
Diamagnetism
2.4K
Materials consisting of paired electrons have zero net magnetic moments. However, when these materials are placed under an external magnetic field, the moments opposite to the field are induced. Such materials are called diamagnets. Diamagnetism is the response of the diamagnets when placed in an external magnetic field.
Diamagnetism was discovered by Anton Brugmans in 1778 when he observed that bismuth gets repelled by magnetic fields, thus theorizing that diamagnets get repelled by magnets....
Diamagnetism was discovered by Anton Brugmans in 1778 when he observed that bismuth gets repelled by magnetic fields, thus theorizing that diamagnets get repelled by magnets....
2.4K
Magnetostatic Boundary Conditions
905
An electric field suffers a discontinuity at a surface charge. Similarly, a magnetic field is discontinuous at a surface current. The perpendicular component of a magnetic field is continuous across the interface of two magnetic mediums. In contrast, its parallel component, perpendicular to the current, is discontinuous by the amount equal to the product of the vacuum permeability and the surface current. Like the scalar potential in electrostatics, the vector potential is also continuous...
905


