相关论文: Empirical tight-binding method for large-supercell…
We have developed the tight-binding theory to study electronic and optical properties of type-II heterostructures CA/C'A' grown from the zinc-blende semiconductors CA and C'A' along the crystallographic direction [001]. The sp^3s*…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…
We report on a semi-empirical tight binding model for 3C-SiC including the effect of sp3d5s* orbitals and spin-orbital coupling. In this work, we illustrate in detail the method to develop such a model for semiconductors with zincblende…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Disorder, prevalent in nature, is intimately involved in such spectacular effects as the fractional quantum Hall effect and vortex pinning in type-II superconductors. Understanding the role of disorder is therefore of fundamental interest…
We discuss some examples where numerical simulations based on effectively fabricated nanostructures can provide additional insights into an experiment. Focusing on plasmonics, we study Fano resonant systems for optical trapping, realistic…
On the basis of the recently proposed self-consistent theory of metal- insulator transition in strongly disordered systems, taking into account interaction effects, we study transition temperature $T_{c}$ suppression in disordered…
In order to provide a quantitatively accurate description of the band gap variation with sizes in various II-VI semiconductor nanocrystals, we make use of the recently reported tight-binding parametrization of the corresponding bulk…
Controlling the electronic properties via bandstructure engineering is at the heart of modern semiconductor devices. Here, we extend this concept to semimetals where, utilizing LuSb as a model system, we show that quantum confinement lifts…
We report on a novel scheme to perform efficient simulations of Scanning Tunneling Microscopy (STM) of molecules weakly bonded to surfaces. Calculations are based on a tight binding (TB) technique including self-consistency for the molecule…
Recent angle-resolved photoemission spectroscopy measurements of Co-doped LiFeAs report a large and robust superconducting gap on the $\Gamma$-centered hole band that lies 8 meV below the Fermi level. We show that, unlike a conventional…
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic…
Polycrystalline Bi-Sb alloys have been synthesized over a wide range of antimony concentration (8 at% to 20 at%) by solid state reaction method. In depth structural analysis using X-Ray diffraction (XRD) and temperature dependent…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our…
Anharmonicity of the inter-atomic potential is taken into account for the quantitative simulation of the conduction and valence band offsets for highly-strained semiconductor heterostructures. The anharmonicity leads to a weaker compressive…
We use exact diagonalization techniques to study the interplay between strong correlations, superconductivity, and disorder in a model system. We study an extension of the t-J model by adding an infinite-range d-wave superconductivity…
Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real…