Related papers: Environmentally-Sensitive Theory of Electronic and…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
Although the BCS theory of superconductivity is a well established theory, we have shown that the phenomenology predicted by this model is much richer than previously believed. By releasing the constraint that the attraction band is…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
Phase transitions induced by short optical pulses is a new mainstream in studies of cooperative electronic states. Its special realization in systems with neutral-ionic transformations stands out in a way that the optical pumping goes to…
Optically active quantum defects play an important role in quantum sensing, computing, and communication. The electronic structure and the single-particle energy levels of these quantum defects in the semiconducting host have been used to…
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…
Integration of organic semiconductors into flexible electronics requires that their optoelectronic properties remain stable under mechanical deformation. Among these, the optical band gap governs exciton generation and limits photovoltaic…
We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. Taking the Burnstein-Moss effect into account, the…
Motivated by recent experimental data on thin film superconductors and oxide interfaces we propose a random-resistor network apt to describe the occurrence of a metal-superconductor transition in a two-dimensional electron system with…
We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…
The ability to control the size of the electronic bandgap is an integral part of solid-state technology. Atomically-thin two-dimensional crystals offer a new approach for tuning the energies of the electronic states based on the interplay…
We present a unified ab-initio study of electronic and optical properties of TiO2 rutile and anatase phases, with a combination of Density Functional Theory and Many Body Perturbation Theory techniques. The consistent treatment of…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance are the transport gap - the difference between ionization…
Phase transformations induced by short optical pulses are mainstream in studies on the dynamics of cooperative electronic states. We present a semi-phenomenological modeling of spacio-temporal effects expected when optical excitons are…
We analyze the many-particle correlations that affect the optical properties of two-dimensional semiconductors. These correlations manifest themselves through the specific optical resonances such as excitons, trions, etc. Starting from the…
We introduce an elementary model for the electrostatic self-consistent potential in a two-dimensional electron gas. By considering the perpendicular degree of freedom arising from the electron tunneling out of the system plane, we predict a…
In this paper, we analyse the optical absorption in porous silicon . This is the first attempt to explicitly demonstrate that it is not possible to extract the band gap of such low dimensional nanostructures like porous silicon from a Tauc…
The effects of random distribution of magnetic impurities with concentration $x$ in a semiconductor alloy multilayer at a paramagnetic temperature are investigated by means of coherent potential approximation and tight-binding model. The…
Geometrical confinement effect in exfoliated sheets of layered materials leads to significant evolution of energy dispersion with decreasing layer thickness. Molybdenum disulphide (MoS2) was recently found to exhibit indirect to direct gap…