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We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
Seamless global parametrization of surfaces is a key operation in geometry processing, e.g. for high-quality quad mesh generation. A common approach is to prescribe the parametric domain structure, in particular the locations of…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
Materials-by-design has been historically challenging due to complex process-microstructure-property relations. Conventional analytical or simulation-based approaches suffer from low accuracy or long computational time and poor…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…
Single Index Models (SIMs) are simple yet flexible semi-parametric models for machine learning, where the response variable is modeled as a monotonic function of a linear combination of features. Estimation in this context requires learning…
As-rich GaAs (001) surfaces are successfully observed during As4-irradition by a system in which scanning tunneling microscopy (STM) and molecular beam epitaxy can be performed simultaneously. With a substrate temperature of 440 C and an…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
We report results on the self-assembly of silicon nanoribbons on the (2x1) reconstructed Au(110) surface under ultra-high vacuum conditions. Upon adsorption of 0.2 monolayer (ML) of silicon the (2x1) reconstruction of Au(110) is replaced by…
Recently, Smajic et al. published an article on numerical structural opti- mizations of two-dimensional photonic crystals using two different classes of optimization algorithms i.e, deterministic for local searches and stochastic for…
The blind structured illumination microscopy (SIM) strategy proposed in (Mudry et al., 1992) is fully re-founded in this paper, unveiling the central role of the sparsity of the illumination patterns in the mechanism that drives…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Stress resulting from mismatch between a substrate and an adsorbed material has often been thought to be the driving force for the self-assembly of nanoscale structures. Bi nanolines self-assemble on Si(001), and are remarkable for their…
Metasurfaces offer a powerful platform for effective light manipulation, which is crucial for advanced optical technologies. While designs of polarization-independent structures have reduced the need for polarized illumination, they are…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
We introduce an efficient and scalable method for density-based multi-material topology optimization, integrating classical mirror descent techniques with point-wise polytopal design constraints. Such constraints arise naturally in this…
Electronic structure calculations are performed to obtain the As-exposed Si(211) and the Te adsorbed As-exposed Si(211) surface. Arsenic-exposed Si(211) may be obtained by adsorbing As on Si(211) or by replacing surface Si atoms by As.…