Related papers: Sculpting the band gap: a computational approach
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Engineering strong p-wave interactions between fermions is one of the challenges in modern quantum physics. Such interactions are responsible for a plethora of fascinating quantum phenomena such as topological quantum liquids and exotic…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…
Much attention has been focused on ways of rendering graphene semiconducting. We study periodically gated graphene in a tight-binding model and find that, contrary to predictions based on the Dirac equation, it is possible to open a band…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
The practical realization of nano-scale electronics faces two major challenges: the precise engineering of the building blocks and their assembly into functional circuits. In spite of the exceptional electronic properties of carbon…
The field of coherent electronics aims to advance electronic functionalities by utilizing quantum coherence. Here, we demonstrate a viable and versatile methodology for controlling electron dynamics optically in graphene nanoribbons. In…
Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
We describe charging a quantum dot induced electrostatically within a semiconducting graphene nanoribbon by electrons or holes. The applied model is based on a tight-binding approach with the electron-electron interaction introduced by a…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
Without access to the full quantum state, modeling dissipation in an open system requires approximations. The physical soundness of such approximations relies on using realistic microscopic models of dissipation that satisfy completely…
Graphene, renowned for its exceptional electronic and optical properties as a robust 2D material, traditionally lacks electronic correlation effects. Proximity coupling offers a promising method to endow quantum materials with novel…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
There are a large number of atomically thin graphitic films with similar structure to graphene. These films have a spread of bandgaps relating to their ionicity, and also to the substrate on which they are grown. Such films could have a…