Related papers: Identifying the ground state structures of point d…
Topological defects in solids, usually described by complicated boundary conditions in elastic theory, may be described more simply as sources of a gravity- like deformation field in the geometric approach of Katanaev and Volovich. This…
We study a link between the ground-state topology and the topology of the lattice via the presence of anomalous states at disclinations -- topological lattice defects that violate a rotation symmetry only locally. We first show the…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms…
It turns out that the ground states of some systems are symmetry-broken states in which some property is not symmetrically distributed. In the case of strongly correlated electron systems, that were studied by the DFT+U method, researchers…
Defect detection aims to detect and localize regions out of the normal distribution.Previous approaches model normality and compare it with the input to identify defective regions, potentially limiting their generalizability.This paper…
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…
We study the vibrational spectra of one-dimensional statically compressed granular crystals (arrays of elastic particles in contact) containing defects. We focus on the prototypical settings of one or two spherical defects (particles of…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
We study the low-temperature regime of an atomic liquid on the hyperbolic plane by means of molecular dynamics simulation and we compare the results to a continuum theory of defects in a negatively curved hexagonal background. In agreement…
Defects in liquid crystals are of great practical importance and theoretical interest. Despite tremendous efforts, predicting the location and transition of defects under various topological constraint and external field remains to be a…
Topological insulators as new type of quantum matter materials are characterized by a full insulating gap in the bulk and gapless edge/surface states which are protected by time-reversal symmetry. We propose the interference patterns caused…
We prove a strong form of spontaneous breaking of rotational symmetry for a simple model of two-dimensional crystals with random defects in thermal equilibrium at low temperature. The defects consist of isolated missing atoms.
In a density-imbalanced bilayer Wigner crystal, where the ratio of electron densities in separate layers deviates slightly from unity, defects spontaneously form in one or both layers in the ground state of the system. Due to quantum…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
We investigate the ground state of a system of interacting particles in small nonlinear lattices with M > 2 sites, using as a prototypical example the discrete nonlinear Schroedinger equation that has been recently used extensively in the…
Characterizing the complex spectrum of topological defects in ground states of curved crystals is a long-standing problem with wide implications, from the mathematical Thomson problem to diverse physical realizations, including fullerenes…
Disclinations, first observed in mesomorphic phases, are relevant to a number of ill-ordered condensed matter media, with continuous symmetries or frustrated order. They also appear in polycrystals at the edges of grain boundaries. They are…
Drawing on their atomically thin structure, two-dimensional (2D) materials present a groundbreaking avenue for the precision fabrication and systematic manipulation of quantum defects. Through a method grounded in site-symmetry principles,…
Crystallography, the primary method for determining the three-dimensional (3D) atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography…