Related papers: First Principles Excitons in Periodic Systems with…
The optical properties of bulk ZrSiS nodal-line semimetal are theoretically studied within a many-body formalism. The G0W0 bands are similar to those calculated within the density functional theory, except near the {\Gamma} point; in…
With the improvement of the experimental techniques, many new phenomena where the photon degrees of freedom are involved have been discovered. Typical examples are the exciton-polariton quasi-particles, excitons strongly coupled to photons.…
Enriching condensed-matter systems with quantum optical phenomena currently drives intense research efforts, particularly to introduce collective quantum correlations. Here we access this paradigm, by confining dipolar excitons in a…
Transient X-ray and extreme ultraviolet (XUV) spectroscopies have become invaluable tools for studying photoexcited dynamics due to their sensitivity to carrier occupations and local chemical or structural changes. One of the most studied…
We numerically solve the electron-hole relative wave function of interlayer excitons in bilayer transition metal dichalcogenides, taking into account the screening effects from both the constituent transition metal dichalcogenides layers…
S-doped graphyne (S-GY) is a recently synthesized two-dimensional graphyne-based carbon allotrope that provides a promising platform for exciton engineering and coherent many-body phases. Here, we investigate the quasiparticle electronic…
Double layer systems where one layer has electrons and the holes are in a parallel layer a distance d away are expected to undergo excitonic condensation at low temperature. This excitonic condensate is traditionally described by a…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Exciton dynamics, lifetimes and scattering are directly related to the exciton dispersion, or bandstructure. While electron and phonon bandstructures are well understood and can be easily calculated from first principles, the exciton…
Nonlinear optical phenomena are widely used for the study of semiconductor materials. The paper presents an overview of experimental and theoretical studies of excitons by the method of optical second and third harmonics generation in…
Excitons - the particle-hole bound states - composed of localized electron-hole states in semiconducting systems are crucial to explaining the optical spectrum. Spectroscopic measurements can contain signatures of these two particle bound…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
Understanding the dynamics of excitons in two dimensional semiconductors requires a theory that incorporates the essential physics distinct from their three-dimensional counterparts. In addition to the modified dielectric environment,…
Absorption spectra, exciton energy levels and wave functions for solid Ne and Ar have been calculated from first principles using many-body techniques. Electronic band structures of Ne and Ar were calculated using the GW approximation.…
Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between excitons and atomic vibrations. In this paper, we revisit the…
Metal monochalcogenide GaSe is a classic layered semiconductor that has received increasing research interest due to its highly tunable electronic and optical properties for ultrathin electronics applications. Despite intense research…
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…
We perform a theoretical study of the nonlinear optical response of an ultrathin film consisting of oriented linear aggregates. A single aggregate is described by a Frenkel exciton Hamiltonian with uncorrelated on-site disorder. The exciton…
We propose a robust and efficient way of controlling the optical spectra of two-dimensional materials and van der Waals heterostructures by quantum cavity embedding. The cavity light-matter coupling leads to the formation of…
We study the optical properties of the Ruddlesden-Popper series of iridates Sr$_{n+1}$Ir$_n$O$_{3n+1}$ ($n$=1, 2 and $\infty$) by solving the Bethe-Salpeter equation (BSE), where the quasiparticle (QP) energies and screened interactions $W$…