Related papers: The importance of second order deformation potenti…
The development of nanoscale solid-state devices exploiting the promising topological surface states of topological insulator materials requires careful device engineering and improved materials quality. For instance, the introduction of a…
The deformed energy method has shown to be a good option for dimensional synthesis of mechanisms. In this paper the introduction of some new features to such approach is proposed. First, constraints fixing dimensions of certain links are…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
In this contribution we study the accuracy of various forms of electron effective mass equation in reproducing spectral and spin-related features of quantum dot systems. We compare the results of the standard 8 band k.p model to those…
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…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…
Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible…
We present an eight-band k.p model for the calculation of the electronic structure of wurtzite semiconductor quantum dots (QDs) and its application to indium gallium nitride (InGaN) QDs formed by composition fluctuations in InGaN layers.…
In this work, we present a ready-to-use symmetry invariant expansion form of the eight-band k.p Hamiltonian for inorganic and organic metal halide perovskites (CsPbX$_3$ and MAPbX$_3$ with $X = \{$Cl, Br, I$\}$). We use the k.p model to…
Nanolithography based on local oxidation with a scanning force microscope has been performed on an undoped GaAs wafer and a Ga[Al]As heterostructure with an undoped GaAs cap layer and a shallow two-dimensional electron gas. The oxide growth…
The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…
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…
The electronic structure of an infinite 1D array of vertically coupled InAs/GaAs strained quantum dots is calculated using an eight-band strain-dependent k-dot-p Hamiltonian. The coupled dots form a unique quantum wire structure in which…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can…
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…
High-resolution mapping of electronic properties at oxide heterointerfaces remains challenging due to probe delocalization and overlapping signals. In this work, we employ monochromated, probe-corrected scanning transmission electron…
We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…
Imposition methods of interface conditions for the second-order wave equation with non-conforming grids is considered. The spatial discretization is based on high order finite differences with summation-by-parts properties. Previously…
This paper investigates model-order reduction methods for geometrically nonlinear structures. The parametrisation method of invariant manifolds is used and adapted to the case of mechanical systems expressed in the physical basis, so that…