Related papers: Self-consistent solution of Hedin's equations: sem…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave…
We develop a theory of the nonlinear optical responses in superconducting systems in the presence of a dc supercurrent. The optical transitions between particle-hole pair bands across the superconducting gap are allowed in clean…
The optical injection of charge and spin currents are investigated in Ge$_{1-x}$Sn$_{x}$ semiconductors as a function of Sn content. These emerging silicon-compatible materials enable the modulation of these processes across the entire…
We study a one-dimensional chain of identical atoms with two electronic orbitals and two electrons per atom, subject to an external oscillating pressure that periodically modulates the lattice spacing. This leads to time-dependent intra-…
Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\Sigma$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
The concept of a self-consistent field in the theory of superconductivity based on the diagram method of the time-dependent perturbation theory is presented. It is shown that the well-known Bardeen-Cooper-Schrieffer equation for the order…
The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, but the price to pay for such accuracy is a very high…
We locate gaps in the spectrum of a Hamiltonian on a periodic cuboidal (and generally hyperrectangular) lattice graph with $\delta$ couplings in the vertices. We formulate sufficient conditions under which the number of gaps is finite. As…
We study QED corrections to operator matrix elements involving heavy composite particles (e.g., heavy-mesons, nuclei, and atoms). We define a new notion of reducible and irreducible graphs which is useful for systems with many discrete…
Utilizing three-terminal tunnel emission of ballistic electrons and holes, we have developed a method to self-consistently measure the bandgap of semiconductors and band discontinuities at semiconductor heterojunctions without any…
We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with narrow or visible spectrum band gaps, as well as some wider gap…
With a generic lattice model for electrons occupying a semi-infinite crystal with a hard surface, we study the eigenstates of the system with a bulk band gap (or the gap with nodal points). The exact solution to the wave functions of…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…