Related papers: Improved quasiparticle self-consistent electronic …
Semiconductor heterostructures capable of separating photogenerated electrons and holes have a wide range of optoelectronic applications, including photodetectors, solar cells, and photocatalysts. ${\beta}$-Ga$_2$O$_3$ and rutile GeO$_2$…
An accurate calculation of the exciton ground and excited states in AlGaAs and InGaAs coupled quantum wells (CQWs) in an external electric field is presented. An efficient and straightforward algorithm of solving the Schrodinger equation in…
We present a minimalistic equilateral triangular lattice model, from which we derive electron and exciton band structures for semiconducting transition-metal dichalcogenides. With explicit consideration of the exchange interaction, this…
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…
Recently we have found that integral of the squared Coulomb wave function describing systemcomposed of charged pion and central charged fragment $Z_{eff}$ protons, $|\psi_r(r)|^2$, times pion source function $\rho(r)$ (of the size $\beta$),…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
We consider the effects of electron-hole interaction, 2D confinement and applied electric field on direct allowed transitions in III-V semiconductors, with InGaAs as a study case. Instead of Coulomb interaction, we use Gaussian potential.…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
In this paper, we consider band-structure calculations governed by the Helmholtz or Maxwell equations in piecewise homogeneous periodic materials. Methods based on boundary integral equations are natural in this context, since they…
We present many-body \textit{ab initio} calculations of the electronic and optical properties of semiconducting zigzag carbon nanotubes under uniaxial strain. The GW approach is utilized to obtain the quasiparticle bandgaps and is combined…
Excitons in thin layers of semiconducting transition metal dichalcogenides are highly subject to the strongly modified Coulomb electron-hole interaction in these materials. Therefore, they do not follow the model system of a two-dimensional…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
We study the linear optical absorption of bulk semiconductors in the presence of a homogeneous constant (dc) electric field with an approach suitable for including excitonic effects while working with many-band models. The absorption…
We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS$_2$ using a supercell approach. As the separation between the periodically…
We present improved band structure calculations of the Mg-IV-N$_2$ compounds in the quasiparticle self-consistent $GW$ approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the…
One of the challenges of excitonic materials is the accurate determination of the exciton binding energy and bandgap. The difficulty arises from the overlap of the discrete and continuous excitonic absorption at the band edge. Many…
Based on a single band Hubbard model and the fluctuation exchange approximation, the effective mass and the energy band renormalization in Na$_{0.33}$CoO$_2$ is elaborated. The renormalization is observed to exhibit certain kind of…
We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential…
We have experimentally determined the energies of the ground and first four excited excitonic states of the fundamental optical transition in monolayer WS2, a model system for the growing class of atomically thin two-dimensional…
Electron quasiparticles play a crucial role in simplifying the description of many-body physics in solids with surprising success. Conventional Landau's Fermi-liquid and quasiparticle theories for high-temperature superconducting cuprates…