Related papers: Structure of Si(114) determined by global optimiza…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…
The robust truss topology optimization against the uncertain static external load can be formulated as mixed-integer semidefinite programming. Although a global optimal solution can be computed with a branch-and-bound method, it is very…
An implementation of the Reverse Monte Carlo algorithm is presented for the study of amorphous tetrahedral semiconductors. By taking into account a number of constraints that describe the tetrahedral bonding geometry along with the radial…
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
The electronic structure of Si(110)"16 x 2" double-domain, single-domain and 1 x 1 surfaces have been investigated using spin- and angle-resolved photoemission at sample temperatures of 77 K and 300 K. Angle-resolved photoemission was…
A topology optimization method is presented for the design of periodic microstructured materials with prescribed homogenized nonlinear constitutive properties over finite strain ranges. The mechanical model assumes linear elastic isotropic…
Nanostructures, especially of silicon, are of paramount importance for new generation solar cell applications. The key material requirements for solar cells are good electrical conductivity, confinement of excitons, and a tunable band-gap…
We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have…
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…
The investigation of the electronic properties of semiconductor surfaces using scanning tunnelling spectroscopy (STS) is often hindered by non-equilibrium transport of the injected charge carriers. We propose a correction method for the…
The mid-infrared region is crucial for elucidating the unique biochemical signatures of microorganisms. The MIR resonant structures turned out to facilitate exceptional performance owing to the enhance electric field confinement in the…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
In this work, we present an efficiently computational approach for designing material micro-structures by means of topology optimization. The central idea relies on using the isogeometric analysis integrated with the parameterized level set…
The algorithms for position reconstruction in silicon micro-strip detectors are studied, and the signals of a minimum ionizing particle are simulated. The center-of-gravity distributions of the data events allow the fine tuning of the…
The structure of the Fe3O4(110)-(1x3) surface was studied with scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), and reflection high energy electron diffraction (RHEED). The so-called one-dimensional…
In this paper, the performance of different structural models based on global approach in evaluating the static response of curvilinear fibre composite laminates is analyzed. A Co shear flexible Quad-8 element developed based on…
Ab initio multi-reference configuration interaction calculations are performed for the Si(100) surface using a cluster approach. The convergence with respect to the cluster size is checked and the final results are taken from a $Si_{32}…
Recent developments in the field of computational modeling of fracture have opened up possibilities for designing structures against failure. A special case, called interfacial fracture or delamination, can occur in loaded composite…
The measurement of the lattice-parameter of silicon by x-ray interferometry assumes the use of strain-free crystals. This might not be the case because surface relaxation, reconstruction, and oxidation cause strains without the application…