Related papers: Effect of Exchange-Correlation Functionals on Scho…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
Taking into account the available experimental results, we model the electronic properties and current-voltage characteristics of a ferromagnet-semiconductor junction. The Fe/GaAs interface is considered as a Fe/(i-GaAs)/n+-GaAs/n-GaAs…
The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…
SrRuO3 (SRO), a conducting transition metal oxide, is commonly used for engineering domains in BiFeO3. New oxide devices can be envisioned by integrating SRO with an oxide semiconductor as Nb doped SrTiO3 (Nb:STO). Using a three-terminal…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
We develop a simple model to compute the energy-dependent decay factors of metal-induced gap states in metal/insulator interfaces considering the collective behaviour of all the bulk complex bands in the gap of the insulator. The agreement…
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…
Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…
Coupling black hole (BH) feeding and feedback involves interactions across vast spatial and temporal scales that is computationally challenging. Tracking gas inflows and outflows from kilo-parsec scales to the event horizon for non-spinning…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
Majorana zero modes, with prospective applications in topological quantum computing, are expected to arise in superconductor/semiconductor interfaces, such as $\beta$-Sn and InSb. However, proximity to the superconductor may also adversely…
We present calculations of the exchange interactions and Curie temperatures in Cr-based pnictides and chalcogenides of the form CrX with X=As, Sb, S, Se and Te, and the mixed alloys CrAs$_{50}$X$_{50}$ with X=Sb, S, Se, and Te. The…
This study presents a framework designed to mitigate direct-link interference (DLI) and inter-backscatter device interference (IBDI) in multi-backscatter orthogonal frequency division multiplexing (OFDM)-based symbiotic radio (SR) systems.…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
A scheme is proposed to electrically measure the spin-momentum coupling in the topological insulator surface state by injection of spin polarized electrons from silicon. As a first approach, devices were fabricated consisting of thin…
Scanning Tunnelling Spectroscopy of GaAs(110):Au Schottky contacts in cross-sectional configuration has been used to investigate the in-depth properties of the space charge layer as well as the interface region with nanometer resolution.
Resistivity augmentation in nanoscale metal interconnects is a performance limiting factor in integrated circuits. Here we present calculations of electron scattering and transmission at the interface between Cu interconnects and their…
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers,…