Related papers: Length-gauge optical matrix elements in WIEN2k
In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We demonstrate that the recently proposed staggered mesh method…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
Bound electron-hole pairs in semiconductors known as excitons are the subject of intense research due to their potential for optoelectronic devices and applications, especially in the realm of two-dimensional materials. While the properties…
The engineering of superlattices in two-dimensional van der Waals materials has enabled the realization of rich phase diagrams hosting topological and strongly correlated phases. While incommensurability is widespread in three-dimensional…
Very recently, in the 2011 version of the Wien2K code, the long standing shortcome of the codes based on Density Functional Theory, namely, its impossibility to account for the experimental band gap value of semiconductors, was overcome.…
We report a topological semimetal W2As3 with a space group C2/m. Based on the first-principles calculations, band crossings are partially gapped when spin-orbit coupling is included. The Z2 indices at the electron filling are [1;111],…
Transition metal dichalcogenides (TMDCs) have demonstrated significant potential as versatile quantum materials for light absorption and emission. Their unique properties are primarily governed by exciton-photon interactions, which can be…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
Optical nonlinearity, especially the second harmonic generation (SHG), is generally weak in materials but has the potential to be applied in high-speed optical computers and energy-efficient artificial intelligence systems. In order to…
The recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to…
Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…
The accuracy of effective masses predicted by density functional theory depends on the exchange-correlation functional employed, with nonlocal hybrid functionals giving more accurate results than semilocal functionals. In this article, we…
The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…
Momentum-space derivatives of matrix elements can be related to their coordinate-space moments through the Fourier transform. We derive these expressions as a function of momentum transfer $Q^2$ for asymptotic in/out states consisting of a…
The equilibrium properties and interminiband transitions for Hartree-interacting two-dimensional electron gas in a one-dimensional chain of planar quantum rings subjected to a transverse homogeneous magnetic field are examined theoretically…
We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections. It…
The vortex hopping motion in a type-II superconductor determines the current-carrying ability and consequently the application fields of the superconductor. However, it is not clear how the vortices hop between the different pinning regions…
Two-dimensional transition metal dichalcogenides (TMDCs) are promising materials for next-generation optoelectronic devices, yet their implementation is hindered by limited sample stability and challenges in forming reliable electrical…
We provide solid evidence for the long-standing presumption that model Hamiltonians with short-range interactions faithfully reproduce the physics of the long-range Coulomb interaction in real materials. For this aim, we address a generic…