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

Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…

Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…

Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…

Temperature is a fundamental parameter in the study of physical phenomena. At the nanoscale, local temperature differences can be harnessed to design novel thermal nanoelectronic devices or test quantum thermodynamical concepts. Determining…

Delta-T shot noise is activated in temperature-biased electronic junctions, down to the atomic scale. It is characterized by a quadratic dependence on the temperature difference and a nonlinear relationship with the transmission…

Thick, Charge Coupled Devices (CCDs) have recently been explored for applied physics, such as nuclear explosion monitoring, and dark matter detection purposes. When run in fully-depleted mode, these devices are sensitive detectors for…

On- and off-axis electron energy loss spectroscopy (EELS) is a powerful method for probing local electronic structure on single atom level. However, many materials undergo electron-beam induced transformation during the scanning…

We analyze the qualitative features in the transition spectra of a model superconductor with multiple energy gaps, using a simple extension of the Mattis-Bardeen expression for probes with case I and case II coherence factors. At…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…

Ta$_{3}$N$_{5}$ is among the most intensively studied photoanode materials for solar-driven water oxidation, yet its performance often remains limited by short carrier lifetimes and defect mediated recombination. Although transient…

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…

The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…

We propose a new scanning transmission electron microscopy (STEM) technique that can realize the three-dimensional (3D) characterization of vacancies, lighter and heavier dopants with high precision. Using multislice STEM imaging and…

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…

Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally-efficient and otherwise-accurate density functional approximations (DFAs). Evaluating a semi-local DFA non-self-consistently on the…

Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…

This works presents the theoretical study on several correlation integrals of the capacitance transients of the deep levels. The deconvolution of the transient signals was the major subject of the number of methods referred to under the…

Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…

We propose an experimental scheme for performing sensitive, high-precision laser spectroscopy studies on fast exotic isotopes. By inducing a step-wise resonant ionization of the atoms travelling inside an electric field and subsequently…