Related papers: The modified Becke-Johnson potential analyzed

Semiconductor heterostructures have played a critical role as the enabler for new science and technology. The emergence of transition metal dichalcogenides (TMDs) as atomically thin semiconductors has opened new frontiers in semiconductor…

The conformational properties of linear alkanes, C$_n$H$_{2n+2}$, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were first reported in the mid-2000s and continue to the present…

We use tunable laser based Angle Resolved Photoemission Spectroscopy to study the electronic structure of the multi-band superconductor, MgB2. These results form the base line for detailed studies of superconductivity in multi-band systems.…

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

Potentials are constructed for the lambda-nucleon interaction in the $^1\text{S}_0$ and $^3\text{S}_1$ channels. These potentials are recovered from scattering phases below the inelastic threshold through Gel'fand-Levitan-Marchenko theory.…

This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

In our recent work [1] on lattice QCD calculation of the baryon leading-twist LCDAs within the framework of LaMET, a novel hybrid renormalization scheme is implemented for octet baryon quasi-DAs, yielding reliable results across both…

${\beta}$-LiGaO$_2$ with an orthorhombic wurtzite-derived structure is a candidate ultrawide direct-bandgap semiconductor. In this work, using the non-adiabatic Allen-Heine-Cardona approach, we investigate the bandgap renormalization…

We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…

In reduced-dimensional semiconductors, doping-induced carrier plasmons can strongly couple with quasiparticle excitations, leading to a significant band gap renormalization. We develop a new plasmon-pole theory that efficiently and…

We derive the semiclassical WKB quantization condition for obtaining the energy band edges of periodic potentials. The derivation is based on an approach which is much simpler than the usual method of interpolating with linear potentials in…

Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…

In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that $\bar{g}$, the average of $\left\vert\nabla\rho\right\vert/\rho$ in the unit cell, has markedly different values in transition-metal oxides and pure…

It has been recently demonstrated that lightcone distribution amplitudes (LCDAs) for a heavy meson, defined in the heavy quark limit, can be extracted by simulating quasi-distribution amplitudes on the lattice with a large meson momentum…

Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…

Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…

We investigate the band structure of ABCA-tetralayer graphene (ABCA-TTLG) subjected to an external potential $V$ applied between top and bottom layers. Using the tight-binding model, including the nearest $t$ and next-nearest-neighbor $t'$…

Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…