Related papers: Defect identification based on first-principles ca…
2D materials offer an ideal platform to study the strain fields induced by individual atomic defects, yet challenges associated with radiation damage have so-far limited electron microscopy methods to probe these atomic-scale strain fields.…
We present an approach to calculation of point defect optical and thermal ionization energies based on the highly accurate quantum Monte Carlo methods. The use of an inherently many-body theory that directly treats electron correlation…
Prompt photons are a powerful tool to study heavy ion collisions. Their production rates provide access to the initial state parton distribution functions and also provide a means to calibrate the expected energy of jets that are produced…
Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at zero Kelvin are often utilized for prediction or interpretation of…
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…
A method for measurement of energy of high-energy particles by a thin calorimeter, is presented. The method is based on the correlation analysis of dependence of number of secondary particles, $N_e$, at observation level and the relation of…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
Sodium iodide (NaI) is a widely used scintillator in direct dark matter searches. In particular, NaI-based cryogenic scintillating calorimeters have emerged as promising candidates, like in the COSINUS experiment, for testing the annually…
In this work, we investigate the Bell-Lavis model using entropic simulations for several values of the energy parameters. The $T\times\mu$ phase diagram and the ground state configurations are analyzed thoroughly. Besides, we examine the…
Measurements of low-frequency transconductance dispersion at different temperatures and conductance deep level transient spectroscopic(CDLTS) studies of an AlGaAs/InGaAs pseudomorphic HEMT were carried out. The experimental results show the…
We introduce a method to calculate defect-assisted Shockley-Read-Hall (SRH) recombination rates in imperfect semiconductors from first principles. The method accounts for the steady state recombination dynamics under given non-equilibrium…
Two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal…
The defect corrections to polarization and dielectric functions of Bloch electrons in quantum wells are first calculated. Following this, we derive the first two moment equations from Boltzmann transport theory and apply them to explore…
The spectra from Fe-peak elements may be used to determine the temperature and density of various astrophysical objects. Determination of these quantities is underpinned by the accuracy and the comprehensiveness of the underlying atomic…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
Transition Edge Sensors (TES) are superconducting microcalorimeters that can be used for single-photon detection with extremely low backgrounds. When they are within their superconducting transition region, small temperature fluctuations -…
The existence of reference levels of signals which determine directly the temperature dependence of emission factor in deep level transient phenomena is discussed. The basic algebraic structure of reference levels in the classical DLTS is…
We consider the form of the current-voltage curves generated when tunneling spectroscopy is used to measure the energies of individual electronic energy levels in nanometer-scale systems. We point out that the voltage positions of the…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Two-level system (TLS) defects constitute a major decoherence source of quantum information science, but they are generally less understood at material interfaces than in deposited films. Here we study surface TLSs at the metal-air…