相关论文: Electronic Structure and Optical Absorption of Flu…

We compare first-principle band gaps and optical absorption spectra of single- and double-layer fluorographene with bulk graphite fluoride. The electronic properties are calculated using the many-body GW approximation and the optical…

We present first-principles calculations of many-electron effects on the optical response of graphene, bilayer graphene, and graphite employing the GW-Bethe Salpeter equation approach. We find that resonant excitons are formed in these…

We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron effects included. Applied strain not only induces an…

Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…

We have performed first-principles calculations to study optical absorption spectra of doped graphene with many-electron effects included. Both self-energy corrections and electron-hole interactions are reduced due to the enhanced screening…

The electronic structure and optical response of electrically gated bilayer graphene are studied by first-principles approaches. We have obtained the induced band gap that is in good agreement with experiment when the applied electric field…

We demonstrate that optical transparency of any two-dimensional system with a symmetric electronic spectrum is governed by the fine structure constant and suggest a simple formula that relates a quasi-particle spectrum to an optical…

We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector…

We present ab initio many-body calculations of the optical absorption in bulk graphite, graphene and bilayer of graphene. Electron-hole interaction is included solving the Bethe-Salpeter equation on top of a GW quasiparticle electronic…

Biased bilayer graphene, with its easily tunable band gap, presents itself as the ideal system to explore the excitonic effect in graphene based systems. In this paper we study the excitonic optical response of such a system by combining a…

We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…

A new interpretation of the optical and energy-loss spectra of hexagonal boron nitride is provided based on first-principle calculations. We show that both spectra cannot be explained by independent-particle transitions but are strongly…

We report first-principles GW-Bethe Salpeter Equation and Quantum Monte Carlo calculations of the optical and electronic properties of molecular and crystalline rubrene (C$_{42}$H$_{28}$). Many-body effects dominate the optical spectrum and…

By employing the first-principles GW-Bethe-Salpeter Equation (BSE) simulation, we obtain, for the first time, the accurate quasiparticle (QP) band gap, optical absorption spectra and their dependence on the gate field of gated bilayer…

We investigate the optical absorption and transmission of few-layer phosphorene in the framework of ab initio density functional simulations and many-body perturbation theory at the level of random phase approximation. In bilayer…

Using first-principle many-body perturbation theory, we investigate the optical properties of 8- borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the…

We investigated optical absorption spectra near the fundamental absorption edge of beta-FeSi2 single crystals by transmission measurements. The phonon structure corresponding to the emission and absorption component was clearly observed in…

The design of novel functional materials in silico is severely hampered by the lack of robust and computationally efficient methods for describing both molecular absorbance and screening on substrates. Here we employ our hybrid…

$\alpha$-Li$_x$V$_2$O$_5$ is obtained by intercalating Li between the layers of V$_2$O$_5$. The partial filling of the split-off conduction band by electron donation from Li leads to significant changes in optical properties. Here we study…