Related papers: Defect identification based on first-principles ca…
We present a perturbative treatment of the response properties of insulating crystals under a dc bias field, and use this to study the effects of such bias fields on the Born effective charge tensor and dielectric tensor of insulators. We…
In this work, we present a novel approach to photothermal super resolution based thermographic resolution of internal defects using two-dimensional pixel pattern-based active photothermal laser heating in conjunction with subsequent…
Optically active quantum defects play an important role in quantum sensing, computing, and communication. The electronic structure and the single-particle energy levels of these quantum defects in the semiconducting host have been used to…
We present a comprehensive analysis of high-resolution transition-edge sensors (TESs) as a quantum sensing platform for detecting dark matter (DM). Operating near the thermodynamic noise limit with sub-eV energy resolution, TESs offer a…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
In this work, a unified numerical model is used to determine the melting thresholds and to investigate early stages of melting of several crystalline semiconductors (Si, Ge, GaAs, CdTe and InP) irradiated by nanosecond laser pulses. A…
Junction spectroscopy techniques (JSTs) are powerful tools for investigating electrically active defects in semiconductors. Originally developed to study point-like defects in bulk semiconductors, JSTs have since been extended to…
In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping…
The revised Chen's derivative rule for electron tunneling is implemented to enable computationally efficient first-principles-based calculations of the differential conductance dI/dV for scanning tunneling spectroscopy (STS) simulations.…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…
The ultrashort time-integrated diagnosis of ions plays a vital role in high energy density physics research. However, it is extremely challenging to measure in experiment. Here, we demonstrate a reliable approach for investigating the…
Using high-quality gas phase electron scattering calculations and multiple scattering theory, we attempt to gain insights on the radiation damage to DNA induced by secondary low-energy electrons in the condensed phase, and to bridge the…
Radio-frequency reflectometry in silicon single-electron transistors (SETs) is presented. At low temperatures (<4 K), in addition to the expected Coulomb blockade features associated with charging of the SET dot, quasi-periodic oscillations…
In this dissertation is provided a comparative analysis that evaluates the performance of several deep learning (DL) architectures on a large number of time series datasets of different nature and for different applications. Two main…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…