Related papers: Empirical Band-Gap Correction for LDA-Derived Atom…

We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…

Piezoelectric elastic metamaterials offer the ability to overcome the fixed, narrow bandwidth characteristics of passive elastic metamaterials. Interesting ultrasonic band gaps exist in piezoelectric plate metamaterials with periodic…

We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…

The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…

Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…

We use realistic pseudopotentials and a plane-wave basis to study the electronic structure of non-periodic, three-dimensional, 2000-atom (AlAs)_n/(GaAs)_m (001) superlattices, where the individual layer thicknesses n,m = {1,2,3} are…

Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…

We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…

Information on the nature of the dominant inelastic processes operative in correlated metallic systems can be obtained from an analysis of their AC optical response. An electron-boson spectral density can usefully be extracted. This density…

We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…

Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…

Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

The challenge of finding an absolute reference energy from first-principles simulations to realigning semiconductor's valence band-top and conduction band-bottom, a theoretical methodology is proposed based on plane-wave calculations as…

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…

Cuprate high-temperature superconductors exhibit a pseudogap in the normal state that decreases monotonically with increasing hole doping and closes at x \approx 0.19 holes per planar CuO2 while the superconducting doping range is 0.05 < x…

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…

We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…

The emergence of hexagonal Ge (2H-Ge) as a candidate direct-gap group-IV semiconductor for Si photonics mandates rigorous understanding of its optoelectronic properties. Theoretical predictions of a "pseudo-direct" band gap, characterized…

Metal mono-chalcogenide compounds offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, the InSe has attracted much attention due to the promise of outstanding…