Related papers: Nanoscale structures formed in silicon cleavage st…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T.…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…
Silicon self-assembly at step edges in the initial stage of homoepitaxial growth on a vicinal Si(111) surface is studied by scanning tunneling microscopy (STM). The resulting atomic structures change dramatically from a parallel array of…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
We present an ab initio exploration of the phenomena which will become important for freestanding structures of silicon as they are realized on the nanoscale. We find that not only surface but also edge effects are important considerations…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
The electronic properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We calculate the surface electronic band structure which is studied as 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…
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…
The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali…
Electronic structures for InxGa1-xAs nanowires with [100], [110], and [111] orientations and critical dimensions of approximately 2 nm are treated within the framework of density functional theory. Explicit band structures are calculated…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
The low-temperature electrical resistivity of corrugated semiconductor films is theoretically considered. Nanoscale corrugation enhances the electron-electron scattering contribution to the resistivity, resulting in a stepwise resistivity…
Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one- dimensional systems, e.g. nanowires. Here, we report on…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed…
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…
We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…
Nanowires play a pivotal role across a spectrum of disciplines such as nanoelectromechanical systems, nanoelectronics, and energy applications. As nanowires continue to diminish in dimensions, their mechanical characteristics are…