Related papers: Cd3As2 is Centrosymmetric
In a superconductor that lacks inversion symmetry, the spatial part of the Cooper pair wave function has a reduced symmetry, allowing for the mixing of spin-singlet and spin-triplet Cooper pairing channels and thus providing a pathway to a…
The two published lithium peroxide structures, both ascribed to the hexagonal P -6 space group, were subjected to reinterpretation and another more symmetric structure, now belonging to the P 63/m m c space group, was found. Detailed…
Convergent-beam electron diffraction (CBED) is a well-established probe for spatial symmetries of crystalline samples, mainly exploiting the well-defined mapping between the diffraction groups (symmetry group of CBED patterns) and the…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
We propose an efficient algorithm to analyze $3D$ atomic resolution crystal images based on a fast $3D$ synchrosqueezed wave packet transform. The proposed algorithm can automatically extract microscopic information from $3D$ atomic…
Topological crystalline phases in electronic structures can be generally classified using the spatial symmetry characters of the valence bands and mapping them onto appropriate symmetry indicators. These mappings have been recently applied…
Quasi-crystals are aperiodic structures that present crystallographic properties which are not compatible with that of a single unit cell. Their revolutionary discovery in a metallic alloy, less than three decades ago, has required a full…
Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We use the subgraph replacement method to investigate new properties of the tilings of regions on the square lattice with diagonals drawn in. In particular, we show that the centrally symmetric tilings of a generalization of the Aztec…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
The propagation of high-energy electrons in crystals is in general a complicated multiple scattering problem. However, along high-symmetry zone axes the problem can be mapped to the time evolution of a two-dimensional (2D) molecular system.…
Crystal structure prediction is one of the major unsolved problems in materials science. Traditionally, this problem is formulated as a global optimization problem for which global search algorithms are combined with first principle free…
A thorough tensor analysis of the Bragg-forbidden reflection (00.3)$_h$ in corundum systems having a global center of inversion, like V$_2$O$_3$ and $\alpha$-Fe$_2$O$_3$, shows that anomalous x-ray resonant diffraction can access chiral…
The title paper is discussed critically. There are major problems with incorrect statements, irrelevant citations, incorrect mathematics leading to incorrect results, which are compared with our own simulations.
X-ray crystallography (XC) is an experimental technique used to determine three-dimensional crystalline structures. The acquired data in XC, called diffraction patterns, is the Fourier magnitudes of the unknown crystalline structure. To…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
There exists a variety of theories of the glass transition and many more numerical models. But because the models need built-in complexity to prevent crystallization, comparisons with theory can be difficult. We study the dynamics of a…
Recent results have demonstrated an exceptionally high dielectric constant in the range 200 K-330 K in a crystalline tianium oxide : Rb2Ti2O5. In this article, the possibility of a structural transition giving rise to ferroelectricity is…
We propose an annealing scheme usable on modern Ising machines for crystal structures prediction (CSP) by taking into account the general n-body atomic interactions, and in particular three-body interactions which are necessary to simulate…