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We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1),…
A new real space quantum mechanical approach with local field effects included is applied to the calculation of the optical properties of silicon nanocrystals. Silicon ellipsoids are studied and the role of surface polarization is discussed…
We reconstruct a 3D model of the surface of a material undergoing fatigue testing and experiencing cracking. Specifically we reconstruct the surface depth (out of plane intrusions and extrusions) and lateral (in-plane) motion from multiple…
This paper is concerned with the Boundary Element simulation of elastic domains that contain thin inclusions that have elastic material properties, which are different to the domain. With thin inclusions we mean inclusions with extreme…
We consider the behavior of classical and quantum oscillations in metals with complex Fermi surfaces near the directions of $\, {\bf B} \, $ corresponding to changes in the topological structure of the dynamical system describing the…
We construct closed embedded minimal surfaces in the round three-sphere, resembling two parallel copies of the equatorial two-sphere, joined by small catenoidal bridges symmetrically arranged either along two parallel circles of the…
Manipulating the way in which colloidal particles self-organise is a central challenge in the design of functional soft materials. Meeting this challenge requires the use of building blocks that interact with one another in a highly…
The class of memory circuit elements which comprises memristive, memcapacitive, and meminductive systems, is gaining considerable attention in a broad range of disciplines. This is due to the enormous flexibility these elements provide in…
The conformal structure on minimal surfaces plays a key role in studying the properties of minimal surfaces. Here we extend the results of uniformization of surfaces with boundary to get the (weak) uniformization results for triple junction…
Three-dimensional self-assembly of lithographically patterned ultrathin films opens a path to manufacture microelectronic architectures with functionalities and integration schemes not accessible by conventional two-dimensional…
This article is composed of two parts; In the first part (Sec. 1), the ultra-large-scale electronic structure theory is reviewed for (i) its fundamental numerical algorithm and (ii) its role in nano-material science. The second part (Sec.…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
Silicon nanostructuring imparts unique material properties including antireflectivity, antifogging, anti-icing, self-cleaning, and/or antimicrobial activity. To tune these properties however, a good control over features size and shape is…
Scattering structure factors provide essential insight into material properties and are routinely obtained in experiments, computer simulations, and theoretical analyses. Different approaches favor different geometries of the material. In…
Modern scene reconstruction methods are able to accurately recover 3D surfaces that are visible in one or more images. However, this leads to incomplete reconstructions, missing all occluded surfaces. While much progress has been made on…
Scanning Electron Microscopy (SEM) is indispensable in modern materials science, enabling high-resolution imaging across a wide range of structural, chemical, and functional investigations. However, SEM imaging remains constrained by…
We analyze the performance of a reduced-order simulation of geometric meta-materials based on zigzag patterns using a simplified representation. As geometric meta-materials we denote planar cellular structures which can be fabricated in 2d…
Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…
The structure and electrical properties of a two-dimensional (2D) sheet of silicon on a graphene substrate are studied using first-principles calculations. A new corrugated rectangular structure of silicon is proposed to be the most…
The interfacial structure plays a critical role in modern optoelectronics. Currently multilayer electrodes are used to optimize the injection and lifetime properties. The choice of interlayer is not universal, with different effects for the…