Related papers: The modified Becke-Johnson potential analyzed
The study of the anisotropic superconductor MgB2 using a combination of scanning tunneling microscopy and spectroscopy reveals two distinct energy gaps at Delta1=2.3 meV and Delta2=7.1 meV. Different spectral weights of the partial…
In this paper we consider two different geometry of quasi one-dimensional semiconductors and calculate their exchange-correlation induced bandgap renormalization (BGR) as a function of the electron-hole plasma density and quantum wire…
In our tunneling investigation using Andreev superconductor - normal metal - superconductor contacts on LiFeAs single crystals we observed two reproducible independent subharmonic gap structures at dynamic conductance characteristics. From…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
We report the realization of a new multi-band-gap semiconductor. The highly mismatched alloy Zn1-yMnyOxTe1-x has been synthesized using the combination of oxygen ion implantation and pulsed laser melting. Incorporation of small quantities…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
Two-dimensional (2D) materials have recently been the focus of extensive research. By following a similar trend as graphene, other 2D materials including transition metal dichalcogenides (MX2) and metal mono-chalcogenides (MX) show great…
Moir\'e superlattices in van der Waals heterostructures provide a tunable platform to study emergent properties that are absent in the natural crystal form. Twisted bilayer transition metal dichalcogenides (TB-TMDs) can host moir\'e flat…
Our First-principles Full-Potential Density Functional Theory (DFT) calculations show that a monolayer of ZnS (ML-ZnS), which is predicted to adopt a graphene-like planar honeycomb structure with a direct band gap, undergoes strain-induced…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
This work reports on the experimental investigation of the wide band gap compounds LiMgZ (Z = P, As, Sb), which are promising candidates for opto-electronics and anode materials for Lithium batteries. The compounds crystallize in the cubic…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
At high magnetic field, the semiclassical approximation which underlies the Ginzburg-Landau (GL) theory of the mixed state of type II superconductors breaks down. In a quasi-1D superconductor (weakly coupled chains system) with an {\it open…
Enhancing superconductivity through material design is a central goal in quantum materials research. Moire engineering, where twisting stacked layers creates long-wavelength modulations and flat bands, has shown how electronic correlations…
We consider theoretically a closed (zero-dimensional) semiconductor microcavity where confined vacuum photonic mode is coupled to electrons in valence band of the semiconductor. It is shown that vacuum-induced virtual electron transitions…
The evolution of the electronic structure of BiTeI, a layered semiconductor with a van der Waals gap, under compression is studied by employing semilocal and dispersion-corrected density-functional calculations. Comparative analysis of the…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
In future collider experiments at the TeV scale, large logarithmic corrections originating from massive boson exchange can lead to significant corrections to observable cross sections. Recently double logarithms of the Sudakov-type were…
In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semiconductors, namely the local density approximation (LDA) and…