相关论文: Defect identification based on first-principles ca…

DTAS is a segmented total absorption {\gamma}-ray spectrometer developed for the DESPEC experiment at FAIR. It is composed of up to eighteen NaI(Tl) crystals. In this work we study the performance of this detector with laboratory sources…

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…

Two dimensional (2D) transition-metal dichalcogenide (TMD) based semiconductors have generated intense recent interest due to their novel optical and electronic properties, and potential for applications. In this work, we characterize the…

Defect engineering is foundational to classical electronic device development and for emerging quantum devices. Here, we report on defect engineering of silicon single crystals with ion pulses from a laser accelerator with ion flux levels…

Deep-level transient spectroscopy and temperature-dependent time-resolved photoluminescence experiments are performed on identical InAs nBn photodetector structures as a function of in-situ and ex-situ 63 MeV proton irradiation to assess…

The practical applications of determining the relative difference in adsorption energies are extensive, such as identifying optimal catalysts, calculating reaction energies, and determining the lowest adsorption energy on a catalytic…

We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…

Study and design of magneto-optically active single point defects in semiconductors are rapidly growing fields due to their potential in quantum bit and single photon emitter applications. Detailed understanding of the properties of…

The electron density is a key parameter to characterize any plasma. Most of the plasma applications and research in the area of low-temperature plasmas (LTPs) are based on the accurate estimations of plasma density and plasma temperature.…

Two-level system (TLS) defects in dielectrics cause decoherence in superconducting circuits, yet their origin, frequency distribution, and dipole moments remain poorly understood. Current probes, primarily based on qubits or resonators,…

The low temperature physics of structurally amorphous materials is governed by two-level system defects (TLS), the exact origin and nature of which remain elusive despite decades of study. Recent advances towards realising stable…

Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…

We report on the low-energy electron and fast neutron irradiated 4H-SiC studied by deep-level transient spectroscopy (DLTS) and Laplace DLTS. Irradiations introduced two defects, Ec-0.4eV and Ec-0.7eV. They were previously assigned to…

Lanthanide elements play important roles as an opacity source in the ejected material from neutron star mergers. Accurate and complete atomic data are necessary to evaluate the opacities and to analyze the observed data. In this paper, we…

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…

Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…

We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…

A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated…

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…

Field-scale properties of fractured rocks play crucial role in many subsurface applications, yet methodologies for identification of the statistical parameters of a discrete fracture network (DFN) are scarce. We present an inversion…