Related papers: Point defect modeling in materials: coupling ab in…
The principal obstacle to long-time operation of silicon detectors at the highest energies in the next generation of experiments arises from bulk displacement damage which causes significant degradation of their macroscopic properties. The…
The evolution of point defect concentrations under irradiation is controlled by their diffusion properties, and by their formation and elimination mechanisms. The latter include the mutual recombination of vacancies and interstitials, and…
Charged colloidal particles - both on the nano and micron scales - have been instrumental in enhancing our understanding of both atomic and colloidal crystals. These systems can be straightforwardly realized in the lab, and tuned to…
Here, we evaluate multislice electron ptychography as a tool to carry out depth-resolved atomic resolution characterization of point defects, using silicon carbide as a case study. Through multislice electron scattering simulations and…
First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical properties. But current standard approach using the so-called…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer…
Topological defects play a fundamental role in the investigation of symmetries in quantum field theories. For conformal field theories in two space-time dimensions, it is possible to construct these defects using lattice models allowing…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…
In this paper, we introduce a methodology applicable to a wide range of localized two-dimensional sources of stress. This methodology is based on a geometric formulation of elasticity. Localized sources of stress are viewed as singular…
Calculating the vibrational entropy of an N-atom assembly in the harmonic approximation requires the diagonalisation of a large matrix. This operation becomes rapidly time consuming when increasing the dimensions of the simulation cell. In…
Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…
Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurately modeling these extensive defects is crucial for understanding their deformation mechanisms. Existing machine learning…
We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…
Many different proteins self-aggregate into insoluble fibrils growing apically by reversible addition of elementary building blocks. But beyond this common principle, the modalities of fibril formation are very disparate, with various…
The foundations of irradiation damage theory were laid in the 1950s and 60s within the framework of chemical reaction kinetics. While helpful to analyze qualitative aspects of irradiation damage, the theory contained gaps that delayed its…
Quantum defects are atomic defects in materials that provide resources to construct quantum information devices such as single-photon emitters (SPEs) and spin qubits. Recently, two-dimensional (2D) materials gained prominence as a host of…
Rydberg atom arrays have become a key platform for studying quantum many-body systems. In these setups, defects arise naturally due to various imperfections and can significantly modify the theoretical predictions compared to an ideal…
In this paper, we develop a non-singular continuum theory of point defects based on a second strain gradient elasticity theory, the so-called gradient elasticity of bi-Helmholtz type. Such a generalized continuum theory possesses a weak…