校正: 半金属铁磁性和热电效率的行为在石化旋 MgNi₂X₄ (X = S, Se):一个第一原则的方法

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...

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...

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...

A superconductor is a substance that offers zero resistance to the electric current when it drops below a critical temperature. Zero resistance is not the only interesting phenomenon as materials reach their transition temperatures. A second effect is the exclusion of magnetic fields. This is known as the Meissner effect. A light, permanent magnet placed over a superconducting sample will levitate in a stable position above the superconductor. High-speed trains that levitate on strong...

The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...

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 the dxy,...