Related papers: Multiband effective bond-orbital model for nitride…
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…
Derivation of tight-binding model from Schroedinger formalism for various topologies of position-based semiconductor qubits is presented in this work in case of static and time-dependent electric fields. Simplistic tight-binding model…
A method for incorporating electromagnetic fields into empirical tight-binding theory is derived from the principle of local gauge symmetry. Gauge invariance is shown to be incompatible with empirical tight-binding theory unless a…
The structural and optical properties of 3 different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice…
This paper presents a six-band k.p theory for wurtzite semiconductor nanostructures with cylindrical symmetry. Our work extends the formulation of Vahala and Sercel [Physical Review Letters 65, 239 (1990)] to the Rashba-Sheka-Pikus…
We develop a strong coupling approach towards quantum magnetism in Mott insulators for Wannier obstructed bands. Despite the lack of Wannier orbitals, electrons can still singly occupy a set of exponentially-localized but nonorthogonal…
The electronic and optical properties of self-assembled InN/GaN quantum dots (QDs) are investigated by means of a tight-binding model combined with configuration interaction calculations. Tight-binding single particle wave functions are…
Zinc oxynitride (ZnO$_x$N$_y$) has recently emerged as a highly promising band gap-tunable semiconductor material for optoelectronic applications. In this study, a novel DC reactive sputtering protocol was developed to fabricate…
We present a detailed comparative study of two important theoretical approaches: atomistic sp$^3$d$^5$s$^*$ tight-binding and continuum eight-band $k \cdot p$ methods, for modeling the spin and optical properties of quantum dots (QDs). Our…
We investigate the band structure of chromium nitride using the $N$th-order muffin-tin orbitals (NMTO) based downfolding technique. We obtain downfolded Cr $d$ bands including both $e_{g}$ and $t_{2g}$ states and the hopping integrals of…
A full-zone 30-band $k$$\cdot$$p$ model is developed as an efficient and reliable tool to compute electronic band structure in Ge$_{1-x}$Sn$_{x}$ alloy. The model was first used to reproduce the electronic band structures in Ge and…
Motivated by the observation of polarization superlattices in twisted multilayers of hexagonal boron nitride ($h$-BN), we address the possibility of using these heterostructures for tailoring the properties of multilayer graphene by means…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The…
The LnSbTe (Ln = Lanthanides) family, like isostructural ZrSiS type compounds, has emerged as a fertile playground for exploring the interaction of electronic correlations and magnetic ordering with the nodal line band topology. Here, we…
Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent field part of the calculations, the Hartree-Fock program Crystal has been used.…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
We calculate the band structure and the conductance of periodic corrugated graphene nanoribbons within the framework of the tight-binding $p$-orbital model. We consider corrugated structures based on host ribbons with armchair and zigzag…
One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…