Related papers: Quick-start guide for first-principles modelling o…
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement fields of the defect obtained numerically with the…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
Plasmonic crystals are well known to have band structure including a bandgap, enabling the control of surface plasmon propagation and confinement. The band dispersion relation of bulk crystals has been generally measured by…
Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…
The energetically optimal position of lattice defects on intrinsically curved surfaces is a complex function of shape parameters. For open surfaces, a simple condition predicts the critical size for which a central disclination yields lower…
Variation principle has been developed to calculate many-particle effects in crystals. Within the framework of quasi-particle concept the variation principle has been used to find one-electron states with taking into account of effects due…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
Basic ideas and results which characterize quantum diffusion of defects in quantum crystals like solid helium as a new phenomenon are presented. Quantum effects in such media lead to a delocalization of point defects (vacancies, impurities…
A survey is presented of the dynamic features of non-itinerant off-center defects in crystals, such as rotation-like reorientation of isolated species by either impurity or host ions. The occurrence of off-center displacements in…
Two-dimensional (2D) materials display nanoscale dynamic ripples that significantly impact their properties. Defects within the crystal lattice are the elementary building blocks to tailor the material's morphology. While some studies have…
The self-diffusion coefficient of crystalline solids as a function of density and temperature may derive from thermodynamics concepts and an earlier elastic thermodynamic point defect model [P. Varotsos and K. Alexopoulos, Phys. Rev. B 15,…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
Determination of defect ionization energy in low-dimensional semiconductors has been a long-standing unsolved problem in first-principles defect calculations because the commonly used methods based on jellium model introduce an unphysical…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
From a process development perspective, diamond growth via chemical vapor deposition has made significant strides. However, challenges persist in achieving high quality and large-area material production. These difficulties include…
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…
Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technologies. The defects break geometric symmetry and increase…