Related papers: Why does silicon have an indirect band gap?
We consider a model for a one-dimensional photonic crystal formed by a succession of Kerr-type equidistant spaceless interfaces immersed in a linear medium. We calculate the band structure and reflectance of this structure as a function of…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
Silicon dioxide or silica, normally existing in various bulk crystalline and amorphous forms, is recently found to possess a two-dimensional structure. In this work, we use ab initio calculation and evolutionary algorithm to unveil three…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si…
Hybrid superconductor-semiconductor systems have received a great deal of attention in the last few years because of their potential for quantum engineering, including novel qubits and topological devices. The proximity effect, the process…
Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…
Understanding the controlling principles of band gaps trends in d electron perovskites is needed both for gauging metal-insulator transitions, as well as their application in catalysis and doping. The magnitude of this band gap is rather…
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
The presence of spin-orbit coupling drives the anomalous magnetotransport at oxide interfaces and forms the basis for numerous intriguing properties of these 2D electron systems, such as topologically protected phases or anti-localization.…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
In this paper, we report on the optical absorption in porous silicon. We model the absorption process assuming that porous silicon is a pseudo 1D material system having a distribution of band gaps. We show that in order to explain the…