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Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
We continue our explorations of the transport characteristics in junction-configurations comprising semimetals with quadratic band-crossings, observed in the bandstructures of both two- and three-dimensional materials. Here, we consider…
The conductance of bulk metal--insulator--metal junctions is evaluated by the Landauer formula using an \textit{ab initio} electronic structure calculated using a plane-waves basis set within density-functional theory (DFT) and beyond,…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
It is well-known that band gaps, in the frequency domain, can be achieved by using periodic metamaterials. However it has been challenging to design materials with broad band gaps or that have multiple overlapping band gaps. For periodic…
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…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
We address the effect of band filling on the effective electron mass $m^*$ and the superconducting critical temperature $T_c$ in a electron-phonon system. We compare the vertex corrected theory with the non-crossing approximation of the…
Many-body perturbation theory at the $G_0W_0$ level is employed to study the electronic properties of poly(\emph{para}-phenylene) (PPP) on graphene. Analysis of the charge density and the electrostatic potential shows that the…
The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic…
A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key role via the exchange…
We study the accuracy of several alternative semiclassical methods by computing analytically the energy levels for many large classes of exactly solvable shape invariant potentials. For these potentials, the ground state energies computed…
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…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Inducing superconductivity in systems with unconventional band structures is a promising approach for realising unconventional superconductivity. Of particular interest are single interface or Josephson Junction architectures involving Weyl…
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…
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…
We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to…