The discretized Schrödinger equation is most often used to solve onedimensional quantum mechanics problems numerically. While it has been recognized for some time that this equation is equivalent to a simple tightbinding model and that the discretization imposes an underlying bandstructure unlike free-space quantum mechanics on the problem, the physical implications of this equivalence largely ...

The stability of quasi-one-dimensional structures of Si is investigated using a generalized tightbinding molecular-dynamics scheme. Our results show that these structures can be stable provided that their geometries consist of a core of fourfold coordinated atoms, surrounded by a threefold coordinated outer surface incorporating one of the most stable reconstructions of bulk Si. Recent experime...

The structure and stability of the newly synthesized C36 solid is investigated using a generalized tightbinding molecular-dynamics method. Symmetry and electronic structure analysis point to a new form of carbon clathrate containing C36 fullerenes as building blocks. All of its atoms have sp 3 bonding and the structure has exact D6h symmetry. This is consistent with the electron-diffraction pat...

J. Bennetto,1 R. W. Nunes,2 and David Vanderbilt1 1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849 2Complex System Theory Branch, Naval Research Laboratory, Washington, D.C., 20375-53459 and Institute for Computational Sciences, George Mason University, Fairfax, Virginia 20375–5345 (Received 3 April 1997) We suggest that the commonly accepted core stru...

The conductivity effective masses of electrons and holes in Si are calculated for carrier temperatures from 1 to 3000 K. The temperature dependence of the electron mass is calculated by use of a phenomenological model of conduction-band nonparabolicity that has been fitted to experimental measurements of the dependence of the electron conductivity effective mass on carrier concentration. The ho...

We study the conductance of mesoscopic graphene rings in the presence of a perpendicular magnetic field by means of numerical calculations based on a tightbinding model. First, we consider the magnetoconductance of such rings and observe the Aharonov-Bohm effect. We investigate different regimes of the magnetic flux up to the quantum Hall regime, where the Aharonov-Bohm oscillations are suppres...

Some recent results for a three-dimensional, semi-classical, tightbinding model for DNA show that there are two types of polarons, namely radial and twist polarons,which can transport charge along theDNAmolecule.However, the existence of two types of base pairs in real DNA makes it crucial to find out if charge transport also exists in DNA chains with different base pairs. In this paper, we add...

Quantum site percolation as a limiting case of binary alloy is studied numerically in 2D within the tightbinding model. We address the transport properties in all regimes ballistic, diffusive (metallic), localized and crossover between the latter two. Special attention is given to the region close to the conduction band center, but even there the Anderson localization persists, without signs of...

This work presents a comprehensive analysis of the SiGe band structure using a TightBinding based approach within the virtual crystal approximation. We analyze the material properties of bulk relaxed SiGe and biaxially compressed strained systems. The simulation approach has been benchmarked against experimental data wherever possible. We further investigate the effect of process induced uniaxi...

We designed a coupled resonator structure and studied its transmission properties through the tightbinding approach and the transfer matrix method. Based on the coupling of resonant modes and the electro-optic effect, some comb-channels with two orthogonal polarizations can be obtained. The total number of channels is two times the number of resonators. The orthogonal polarization channels cann...