相关论文: Empirical tight-binding method for large-supercell…

The wave function and binding energy for shallow donors in GaAs are calculated within the tight binding (TB) approach, for supercells containing up to two million atoms. The resulting solutions, coupled with a scaling law, allow…

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…

With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…

We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…

The addition of dilute concentrations of bismuth (Bi) into GaAs to form GaBiAs alloys results in a large reduction of the band gap energy Eg accompanied by a significant increase of the spin-orbit-splitting energy (delta_SO), leading to an…

In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…

It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…

Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…

In this work, we performed tight binding calculations of the electronic structure of III-V semiconductors compounds and their alloys based on the Extended H\"uckel Theory (EHT), where the H\"uckel parameters for the binary compounds were…

We report a new model for highly mismatched semiconductor (HMS) alloys. Based on the Anderson impurity Hamiltonian, the model generalizes the recent band anti-crossing (BAC) model, which successfully explains the band bowing in highly…

For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…

We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $\Gamma$ point of the…

We study numerically the influence of disorder and localization effects on the local spectroscopic characteristics and infrared optical properties of $\mbox{Ga}_{1-x}\mbox{Mn}_x\mbox{As}$. We treat the band structure and disorder effects at…

It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduced a transferable sp3d5s* tight binding model with nearest neighbor interactions for arbitrarily strained group IV…

I address here the question of the mutual interplay of strong correlations and disorder in the system. I consider random version of the Hubbard model. Diagonal randomness is introduced {\it via} random on-site energies and treated by the…

We study tunneling in semiconductor heterostructures where the constituent materials can have a direct or indirect bandgap. In order to have a good description of the lowest conduction band, we have used the nearest-- neighbour $sp^3s^*$…

Self-consistent electronic structure calculations together with a structural model are used to study the effect of short-range atomic order on the optical properties of otherwise random Al(0.5)Ga(0.5)As, Ga(0.5)In(0.5)P, and…

We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the electronic gap energies at different symmetry points of the…

Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…

Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…