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We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…

We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed…

In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…

In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and…

Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…

Mechanical reliability plays an outsized role in determining the durability of flexible electronic devices because of the significant mechanical stresses they can experience during manufacturing and operation. These devices are typically…

The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…

Orbital degeneracy of the electronic conduction band edge in silicon is a potential roadblock to the storage and manipulation of quantum information involving the electronic spin degree of freedom in this host material. This difficulty may…

A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…

A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…

The surface reconstruction problem from sets of planar parallel slices representing cross sections through 3D objects is presented. The final result of surface reconstruction is always based on the correct estimation of the structure of the…

With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…

Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…

Thin Ge layers deposited on Si(105) form a stable single-domain film structure with large terraces and rebonded-step surface termination, thus realizing an extended and ordered Ge/Si planar hetero-junction. At the coverage of four Ge…

It is pointed out that despite of the non-linearity of the underlying equations, there do exist rather general methods that allow to generate new minimal surfaces from known ones.

We introduce building blocks for the cluster hadronization model in light of a new structure, focusing on cluster fission and cluster decay. We propose theoretically motivated matrix elements for cluster fission and decay as building blocks…

Diverting, and controlling, elastic vibrations impacting upon infrastructure is a major challenge for seismic hazard mitigation, and for the reduction of machine noise and vehicle vibration in the urban environment. Seismic metamaterials…

Inspired by protein folding, we explored the construction of three-dimensional structures and machines from one-dimensional chains of simple building blocks. This approach not only allows us to recreate the self-replication mechanism…

Recent experiments have revealed the possibility of precise electron beam manipulation of silicon impurities in graphene. Motivated by these findings and studies on metal surface quantum corrals, the question arises what kind of embedded Si…

Architectural transformations play a key role in the evolution of complex systems, from design algorithms for metamaterials to flow and plasticity of disordered media. Here, we develop a general framework for the evolution of the linear…