相关论文: Dislocations as natural quantum wires in Diamond

Chemical bonding in molecules and solids arises from the overlap of valence electron wave functions, forming extended molecular orbitals and dispersing Bloch states, respectively. Core electrons with high binding energies, on the other…

After theoretical determination of the internal structural coordinates in Li$_2$Pd$_3$B, we calculate and analyze its electronic structure and obtain the frequencies of the two $A_g$ phonons (40.6 meV for nearly pure Li mode, 13.0 meV for…

As the dimensionality is reduced, the world becomes more and more interesting; novel and fascinating phenomena show up which call for understanding. Physics in one dimension is a fascinating topic for theory and experiment: for the former…

The crystal structure of a material creates a periodic potential that electrons move through giving rise to the electronic band structure of the material. When two-dimensional materials are stacked, the twist angle between the layers…

Dislocations are line defects in crystalline solids and often exert a significant influence on the mechanical properties of metals. Recently, there has been a growing interest in using dislocations in ceramics to enhance materials…

We identify a fundamental morphological instability of mobile dislocations in crystals and related line defects. A positive gradient in the local driving force along the direction of defect motion destabilizes long-wavelength vibrational…

We report an ab-initio investigation of several possible Si and Ge pristine nanowires with diameters between 0.5 and 1.2 nm. We considered nanowires based on the diamond structure, high-density bulk structures, and fullerene-like…

Electronic structure calculations for atomic wire of metals like Al, Ga and In are performed for a patterned dihydrogeneted Si(001):1 $\times$ 1 in search of structures with metallic behavior. The dihydrogeneted Si(001) is patterned by…

Metals with kagome lattice provide bulk materials to host both the flat-band and Dirac electronic dispersions. A new family of kagome metals is recently discovered in AV6Sn6. The Dirac electronic structures of this material need more…

The band structure of a crystal may have points where two or more bands are degenerate in energy and where the geometry of the Bloch state manifold is singular, with consequences for material and transport properties. Ultracold atoms in…

We investigate a simplified continuum model of a twisted homotrilayer TMD with negligible next-nearest layer couplings. We systematically analyze band structure and topology of various stacking configurations in a twist angle range from…

In the quest for designing novel protocols for quantum information and quantum computation, an important goal is to achieve perfect quantum state transfer for systems beyond the well-known one dimensional cases, such as 1d spin chains. We…

We develop a theory for long wavelength phonons originating at dislocations separating domains in small-angle twisted homobilayers of 2D materials such as graphene and MX$_2$ transition metal dichalcogenides (M=Mo,W; X=S,Se). We find that…

We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…

Conventional discrete-to-continuum approaches have seen their limitation in describing the collective behaviour of the multi-polar configurations of dislocations, which are widely observed in crystalline materials. The reason is that…

We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…

Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…

Cd1-xZnxTe (CZT) crystals are the leading semiconductors for radiation detection, but their application is limited by the high cost of detector-grade materials. High crystal costs primarily result from property non-uniformity that causes…

Dislocations play a key role in the understanding of many phenomena in solid state physics, materials science, crystallography and engineering. Dislocations are line defects producing distortions and self-stresses in an otherwise perfect…

Dislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal resistance at individual buried…