Related papers: Quick-start guide for first-principles modelling o…
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…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how…
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
We propose to use the defect creation energy loss in commonly used high energy physics solid state detectors as a tool to statistically identify dark matter signal from background. We simulate the energy loss in the process of defect…
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…
Topological defects are an essential part of the structure and dynamics of all liquid crystals, and they are particularly important in experiments and simulations on active liquid crystals. In a recent paper, Vromans and Giomi [Soft Matter,…