Related papers: Trends in bonding configuration at SiC/III-V semic…
We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic…
We present a unified band structure model to explain magnetic ordering in Mn-doped semiconductors. This model is based on the $p$-$d$ and $d$-$d$ level repulsions between the Mn ions and host elements and can successfully explain magnetic…
Mesoscopic point contacts between elemental metals and the topological 3D Dirac semimetal Cd$_3$As$_2$ have been recently shown to be superconducting with unconventional pairing while Cd$_3$As$_2$ itself does not superconduct. Here we show…
In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V semiconductors. Using {\em ab initio} density functional…
Low temperature covalent direct wafer-wafer bonding allows for the fusion of multiple semiconductor wafers without any additional material at the bonding interface. In the context of particle pixel detectors this might provide an…
IVC characteristics as well as their derivatives were recorded for contacts on the base of CeNiSn, known as Kondo semiconductor, in the metallic and the tunnelling regime at temperatures between 0.1-8 K and in magnetic fields up to 8 T…
We present an electronic structure calculation of the valence band for some II--VI binary/ternary alloy interfaces. We use the empirical tight-binding method and the surface Green's function matching method. For the ternary alloys we use…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…
A combined experimental and theoretical study is presented of the band gap of AlInN, confirming the breakdown of the virtual crystal approximation (VCA) for the conduction and valence band edges. Composition dependent bowing parameters for…
A theory of the electronic response in spin and charge disordered media is developed with the particular aim to describe III-V dilute magnetic semiconductors like GaMnAs. The theory combines a detailed k.p description of the valence band,…
Dilute bismuth (Bi) III-V alloys have recently attracted great attention, due to their properties of band-gap reduction and spin-orbit splitting. The incorporation of Bi into antimonide based III-V semiconductors is very attractive for the…
The electronic structure of four polytypes (beta, gamma, delta and epsilon) of hexagonal GaSe and InSe is calculated from first principles, using the WIEN2k and VASP codes and PBEsol prescription for the exchange-correlation potential,…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…
Cohesive energies for twelve cubic III-V semiconductors with zincblende structure have been determined using an ab-initio scheme. Correlation contributions, in particular, have been evaluated using the coupled-cluster approach with single…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
We present a model to take into account the interface defects contribution on the binding energy of charged exciton in GaAs/Al$_{0.3}$Ga$_{0.7}$As quantum wells. The dependence of the binding energy gain and of the trion size on the quantum…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…