Related papers: Structure of Si(114) determined by global optimiza…
The large scale structure (LSS) of the universe is generated by the linear density gaussian modes, which are evolved into the observed nonlinear LSS. The posterior surface of the modes is convex in the linear regime, leading to a unique…
The computational cost of micromechanics for heterogeneous materials can be reduced in certain cases where symmetric boundary conditions are applicable. We derived an eighth symmetric formulation of the Generalized Method of Cells for…
We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For…
Nature evolves structures like honeycombs at optimized performance with limited material. These efficient structures can be artificially created with the collaboration of structural topology optimization and additive manufacturing. However,…
The interaction of cobalt atoms with silicon (111) surface has been investigated by means of scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED). Besides the Co silicide islands, we have successfully distinguished…
A combinatorial thin-film synthesis approach combined with a high throughput analysis methodology was successfully applied to synthesize TiN/Ni coatings with optimum mechanical properties. The synthesis approach consists of the deposition…
The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…
As progress is made on thin-film synthesis of Heusler compounds, a more complete understanding of the surface will be required to control their properties, especially as functional heterostructures are explored. Here, the surface…
Genetic algorithms are a class of heuristic search techniques that apply basic evolutionary operators in a computational setting. We have designed a fully parallel and distributed hardware/software implementation of the generalized…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
This note studies numerical methods for solving compositional optimization problems, where the inner function is smooth, and the outer function is Lipschitz continuous, non-smooth, and non-convex but exhibits one of two special structures…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Estimation of structure, such as in variable selection, graphical modelling or cluster analysis is notoriously difficult, especially for high-dimensional data. We introduce stability selection. It is based on subsampling in combination with…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
We describe a method with which to fabricate sub-micron mechanical structures from silicon-on-insulator substrates. We believe this is the first reported method for such fabrication, and our technique allows for complex, multilayer electron…
We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from…
Electronic structure of the 3x3 ordered-phase of a silicon (Si) layer on Al(111) has been studied by angle resolved photoemission spectroscopy (ARPES) technique using synchrotron radiation and modeled by a trial atomic model. A closed Fermi…
A growth model and parameters obtained in our previous experimental (scanning tunneling microscopy, KMC) and theoretical (kinetic Monte Carlo simulations, KMC) studies of Ag/Si(111)-(7x7) heteroepitaxy were used to optimise growth…
Self-organized monolayers of highly flexible \Frechet dendrons were deposited on graphite surfaces by solution casting. Scanning tunneling microscopy (STM) reveals an unprecedented variety of patterns with up to seven stable hierarchical…