Related papers: PyCDT: A Python toolkit for modeling point defects…
Two-dimensional (2D) layered transition metal dichalcogenides (TMDCs) are promising memristive materials for neuromorphic computing systems as they could solve the problem of the excessively high energy consumption of conventional von…
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
pyspeckit is a toolkit and library for spectroscopic analysis in Python. We describe the pyspeckit package and highlight some of its capabilities, such as interactively fitting a model to data, akin to the historically widely-used splot…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
Point clouds denote a prominent solution for the representation of 3D photo-realistic content in immersive applications. Similarly to other imaging modalities, quality predictions for point cloud contents are vital for a wide range of…
In recent years, Printed Circuit Boards (PCB) have become the backbone of a large number of consumer electronic devices leading to a surge in their production. This has made it imperative to employ automatic inspection systems to identify…
Fourier transforms are an often necessary component in many computational tasks, and can be computed efficiently through the fast Fourier transform (FFT) algorithm. However, many applications involve an underlying continuous signal, and a…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…
Defect engineering in two-dimensional (2D) materials is essential for advancing applications such as gas sensing, single-atom catalysis, and guided nanoparticle self-assembly, enabling the creation of materials with tailored…
Knowing the rate at which particle radiation releases energy in a material, the stopping power, is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear…
General Defocusing Particle Tracking (GDPT) is a single-camera, three-dimensional particle tracking method that determines the particle depth positions from the defocusing patterns of the corresponding particle images. GDPT relies on a…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
One of the greatest challenges when designing new technologies that make use of non-trivial quantum materials is the difficulty associated with predicting material-specific properties, such as critical temperature, gap parameter, etc. There…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
Context: This work is based on property-based testing (PBT). PBT is an increasingly important form of software testing. Furthermore, it serves as a concrete gateway into the abstract area of formal methods. Specifically, we focus on…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Cryocooler conduction cooled devices can experience significant cooldown time due to lower available cooling capacity compares to convection cooled devices. Therefore, the cooldown time is an important design parameter for conduction cooled…