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Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
Precise manipulation of small objects using light holds transformative potential across diverse fields. While research in optical trapping and manipulation predominantly relies on the attraction of solid matter to light intensity maxima,…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…
V3Si, a classical silicide superconductor with relatively high TC (~16 K), is promising for constructing silicon-based superconducting devices and hetero-structures. However, real space characterization on its surfaces and superconducting…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
In spite of remarkable developments in the field of advanced materials, silicon remains one of the foremost semiconductors of the day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
The complexity of modern-day System-on-Chips (SoCs) is continually increasing, and it becomes increasingly challenging to deliver dependable and credible chips in a short time-to-market. Especially, in the case of test chips, where the aim…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
After providing a concise overview on quasicrystals and their discovery more than a quarter of a century ago, I consider the unexpected interplay between nanotechnology and quasiperiodic crystals. Of particular relevance are efforts to…
Using coherent x-ray scattering, we evidenced atomic step roughness at the [111] vicinal surface of a silicon monocrystal of 0.05 degree miscut. Close to the (1/2 1/2 1/2) anti-Bragg position of the reciprocal space which is particularly…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…