Related papers: The completed High-Low method for interface state …

The solid-state diffusion coefficient of the electrode active material is one of the key parameters in lithium-ion battery modelling. Conventionally, this diffusion coefficient is estimated through the galvanostatic intermittent titration…

Using low-energy muons, we map the charge carrier concentration as a function of depth and electric field across the \SiOSi interface up to a depth of \SI{100}{\nano\meter} in Si-based MOS capacitors. The results show that the formation of…

We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…

Depleted Monolithic Active Pixel Sensors (DMAPS) constitute a promising low cost alternative for the outer layers of the ATLAS experiment Inner Tracker (ITk). Realizations in modern, high resistivity CMOS technologies enhance their…

The amplitude mode is a ubiquitous collective excitation in condensed matter systems with broken continuous symmetry. It is expected in antiferromagnets, short coherence length superconductors, charge density waves, and lattice Bose…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

In this paper, SiO2 layers deposited on 4H-SiC and subjected to different post deposition annealing (PDA) in NO and N2O were studied to identify the key factors influencing the channel mobility and threshold voltage stability in 4H-SiC…

In this work, we present a first-principles density functional theory (DFT) computational investigation of the luminescence and absorption lineshapes associated with the neutral carbon-oxygen interstitial pair (CiOi) defect in silicon. We…

The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…

Imaging experiments at the European X-ray Free Electron Laser (XFEL) require silicon pixel sensors with extraordinary performance specifications: Doses of up to 1 GGy of 12 keV photons, up to 10^5 12 keV photons per pixel of 200 \mum \times…

In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient…

Hole spins in Ge/SiGe heterostructure quantum dots have emerged as promising qubits for quantum computation. The strong spin-orbit coupling (SOC), characteristic of heavy-hole states in Ge, enables fast and all-electrical qubit control.…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…

We present a sample of 34 weak metal line absorbers at $z< 0.3$ complied via the simultaneous detections ($3\sigma$) of the SiII$\lambda1260$ and CII$\lambda1334$ absorption lines, with $W_{r}$(SiII)$<0.2$ \AA\ and $W_{r}$(CII)$<0.3$ \AA,…

Diffraction drastically limits the bit density in optical data storage. To increase the storage density, alternative strategies involving supplementary recording dimensions and robust read-out schemes must be explored. Here, we propose to…

Depleted monolithic CMOS active pixel sensors (DMAPS) have been developed in order to demonstrate their suitability as pixel detectors in the outer layers of a toroidal LHC apparatus inner tracker (ATLAS ITk) pixel detector in the…

We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density functional theory (DFT). DFT with (semi-)local energy-density functionals is plagued by a self-interaction error which…

Atomically thin semiconductors have versatile future applications in the information and communication technologies for the ultimate miniaturization of electronic components. In particular, the ongoing research demands not only a…