Related papers: Effective Passivant Pseudopotentials for semicondu…
Epitaxial GaAs quantum dots grown by droplet etching have recently shown excellent properties as sources of single photons as well as entangled photon pairs. Integration in some nanophotonic structures requires surface-to-dot distances of…
It has recently been demonstrated that surface acoustic waves (SAWs) can interact with superconducting qubits at the quantum level. SAW resonators in the GHz frequency range have also been found to have low loss at temperatures compatible…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
We investigate a two-component, cylindrical, quasi-one-dimensional quantum plasma subjected to a {\em radial} confining harmonic potential and an applied magnetic field in the symmetric gauge. It is demonstrated that such a system as can be…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
We present methods for generating computationally simple parameter-free pair potentials useful for solids, liquids and plasma at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with…
We suggest possibility of Dicke superradiance in superconductors. The necessary 2-level atoms are identified with Anderson pseudo spins in k-space, seeing a k-dependent self consistent mean field. A way to couple these 2-level bose atoms to…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
We show how to increase the capacitance of super-capacitors by modifying the otherwise passive separator layer and turn it into an active diode-like structure. We demonstrate 15% capacitance increase for a diode-like separators without a…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
Plasmons in heavily doped semiconductor layers are optically active excitations with sharp resonances in the 5-15 um wavelength region set by the doping level and the effective mass. Here we demonstrate that volume plasmons can form in…
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 develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Solid state electronics relies on the intentional introduction of impurity atoms or dopants into a semiconductor crystal and/or the formation of junctions between different materials (heterojunctions) to create rectifiers, potential…
We realized and experimentally tested a conceptually new kind of electrically thin absorbers of electromagnetic waves. The idea is to utilize a single layer of precisely designed meta-atoms. This allows one to design an absorber with…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
Motivated by the famous Waddington's epigenetic landscape metaphor in developmental biology, biophysicists and applied mathematicians made different proposals to realize this metaphor in a rationalized way. We adopt comprehensive…
In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation…