Related papers: Orthogonal and Non-Orthogonal Tight Binding parame…
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases…
A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set we assume one s-orbital and three…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
We propose a simple and effective approach to construct the empirical tight-binding parameters of ternary alloys in the virtual crystal approximation. This combines a new, compact formulation of the strain parameters and a linear…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
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…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding parameters show good transferability when applied to strained…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…
Starting with empirical tight-binding band structures, the branch-point (BP) energies and resulting valence band offsets (VBOs) for the zincblende phase of InN, GaN and AlN are calculated from their k-averaged midgap energy. Furthermore,…
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB…
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…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
A simple theoretical method for deducing the effective bond-orbital model (EBOM) of III-nitride wurtzite (WZ) semiconductors is presented. In this model, the interaction parameters for zinc-blende (ZB) structures are used as an initial…
We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory…
We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, GaN, and InN in the zinc-blende and wurtzite phases employing…
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…