Related papers: Cd3As2 is Centrosymmetric
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
A new class of self-similar ordered structures with non-crystallographic point symmetries is presented. Each of these structures, named superquasicrystals, is given as a section of a higher-dimensional "crystal" with recursive superlattice…
We propose efficient algorithms based on a band-limited version of 2D synchrosqueezed transforms to extract mesoscopic and microscopic information from atomic crystal images. The methods analyze atomic crystal images as an assemblage of…
This is an unrefereed lecture note based on lectures in 'Introductory Workshop on Discrete Differential Geometry' at Korea University on January 21--24, 2019. In this note, we discuss topological crystallography, which is a mathematical…
The existence of approximately 30 noncentrosymmetric metals (NCSM) suggests a contraindication between crystal structures without inversion symmetry and metallic behavior. Those containing oxygen are especially scarce. Here we propose and…
The second order optical response of centrosymmetric materials manifests itself mostly at their surface, being strongly suppressed in their bulk. However, the overall surface response is also suppressed in nanoparticles with a…
The newly discovered superconductors A2Cr3As3 (A = K, Rb, Cs), with a quasi-one-dimensional crystal structure have attracted considerable interest. The crystal structure consists of double-walled tubes of [Cr3As3]^(2-) that extend along the…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
The symmetry of a material's crystal structure has a significant effect on the energy states of its electrons. Inversion symmetry, for example, results in energetically degenerate electron energy bands for electrons with wave vectors…
Statistically sound crystallographic symmetry classifications are obtained with information theory based methods in the presence of approximately Gaussian distributed noise. A set of three synthetic patterns with strong Fedorov type…
A fundamental challenge in materials design is linking building block attributes to crystal structure. Addressing this challenge is particularly difficult for systems that exhibit emergent order, such as entropy-stabilized colloidal…
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…
Structural transformations in molecules and solids have generally been studied in isolation, while intermediate systems have eluded characterization. We show that a pair of CdS cluster isomers provides an advantageous experimental platform…
A general theory of topological classification of defects is introduced. We illustrate the application of tools from algebraic topology, including homotopy and cohomology groups, to classify defects including several explicit calculations…
It is argued that the prevailing definition of quasicrystals, requiring them to contain an axis of symmetry that is forbidden in periodic crystals, is inadequate. This definition is too restrictive in that it excludes an important and…
Chirality is of primary importance in many areas of chemistry and has been extensively investigated since its discovery. We introduce here the description of central chirality for tetrahedral molecules using a geometrical approach based on…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
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…
Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…