Related papers: Re-examining the electronic structure of germanium…
The ground state structural and electronic properties of germanene (the germanium analogue of graphene) are investigated using first-principles calculations. On structure optimization, the graphene-like honeycomb structure of germanene…
In this paper, we performed a detailed theoretical study of structural, elastic and electronic properties of two germanides LuAuGe and ScAuGe by means of first-principles calculations using the pseudopotential plane-wave method within the…
Isolated wide binary stars provide natural laboratories to directly probe gravity for Newtonian acceleration $g_{\rm{N}}\lesssim 10^{-9}$ m s$^{-2}$. Recent statistical analyses of wide binaries have been performed only with sky-projected…
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.…
By strictly adhering to the microscopic theory of composite fermions (CFs) for the Landau-level filling fractions \nu_e = p/(2 p + 1), we reproduce, with remarkable accuracy, the surface-acoustic-wave (SAW)-based experimental results by…
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…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
We present the electronic band structure of the interfaces $YBa_2Cu_3O_7/GaAs$ (direct gap) and $YBa_2Cu_3O_7/AlAs$ (indirect gap) in different configurations calculated using the Density Functional Theory as in the Wien2k code within the…
In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two different structures, C$_{17}$Ge and C$_{16}$Ge. In the…
We theoretically study electronic states in graded-gap junctions of IV-VI compounds with band inversion. Using a two-band model within the ${\bf k}\cdot{\bf p}$ approximation and assuming that the gap and the gap centre present linear…
Ab initio studies of structural, elastic and electronic properties of the tetragonal perovskite-type PbZr0.5Ti0.5O3 are presented using the pseudo-potential plane wave method within the density functional theory in generalized gradient…
We study the electronic properties of twisted bilayers graphene in the tight-binding approximation. The interlayer hopping amplitude is modeled by a function, which depends not only on the distance between two carbon atoms, but also on the…
High-quality defect-free lonsdaleite Si and Ge can now be grown on hexagonal nanowire substrates. These hexagonal phases of group-IV semiconductors have been predicted to exhibit improved electronic and optical properties for optoelectronic…
We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…
We propose a first principles effective medium formalism to study the propagation of electron waves in semiconductor heterostructures with a zero-band gap. Our theory confirms that near the K-point the dynamics of a two-dimensional electron…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…