Related papers: Tight-Binding model for semiconductor nanostructur…
Topological superconductivity is a state of matter that can host Majorana modes, the building blocks of a topological quantum computer. Many experimental platforms predicted to show such a topological state rely on proximity-induced…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
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…
Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III-V and II-VI semiconductors. However, the standard empirical tight-binding model with sp3d5s* basis gives nearly perfect…
The energy levels and optical transitions of tetrahedral core/shell InP/ZnSe quantum dots (QDs) are investigated by means of multi-band k$\cdot$p theory. Despite the $\overline{T}_d$ symmetry relaxing spherical selection rules, the…
In the empirical tight-binding approach we study the electronic states in spherical SiGe nanocrystals embedded in SiO2 matrix. The energy and valley structure is obtained as a function of Ge composition and nanocrystal size. The…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
This is the second of two papers devoted to tight-binding electronic spectra on graphs with the topology of the sphere. We investigate the problem of an electron subject to a spin-orbit interaction generated by the radial electric field of…
For a newly discovered iron-based high T_c superconducting parent material KFe2Se2, we present an effective three-dimensional five-orbital tight-binding model by fitting the band structures. The three t2g-symmetry orbitals of the five Fe 3d…
We investigate the electronic structure of the ternary iron selenide K$_{y}$% Fe$_{1.6}$Se$_{2}$ by considering the spatial symmetry of the $\sqrt{5}% \times \sqrt{5}$ vacancy ordered structure. Based on three orbitals of $% t_{2g}$, which…
Recently, the quantum spin-Hall edge channels of two-dimensional colloidal nanocrystals of the topological insulator Bi$_2$Se$_3$ were observed directly. Motivated by this development, we reconsider the four-band effective model which has…
We propose a tight binding model for the quantum spin Hall system on triangular optical lattice and we determined the edge state spectrum which contains gap traversing states as the hallmark of $\mathds{Z}_{2}$ topological insulator. The…
Within the framework of the Charge Density Wave Quantum Critical Point (CDW-QCP) scenario for high-T_c superconductors (HTCS), we introduce a model for tight-binding electrons coupled to quasi-critical fluctuations. In the normal state our…
Semiconductor nanowires provide an ideal platform for various low-dimensional quantum devices. In particular, topological phases of matter hosting non-Abelian quasi-particles can emerge when a semiconductor nanowire with strong spin-orbit…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
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…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
In the study of quantum spin liquids, the Kitaev model plays a pivotal role due to the fact that its ground state is exactly known as well as the fact that it may be realized in strongly frustrated materials such as ${\alpha}$-RuCl${}_3$.…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
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…