空位和应变对2D-Mg间隙GaN的稳定性和电子性能的影响

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...

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,...

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...

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...

Strain quantifies the deformation of a material under force, typically measured as normal strain, which represents the change in length when compared with the original length. Electrical strain gauges are used for enhanced accuracy. These devices consist of a conductive wire mounted on a paper backing that adheres to the material's surface. These gauges operate on the piezoresistive effect, where the wire's electrical resistance changes in response to mechanical deformation. The strain...

Thermal strain is a concept that arises when we consider how temperature changes affect structures. Unlike the conventional assumption that structures remain constant under load, real-world scenarios often involve temperature fluctuations that can significantly impact these structures. Consider a homogeneous rod with a uniform cross-section resting freely on a flat horizontal surface. If the rod's temperature increases, the rod elongates. This elongation is proportional to the temperature...