相关论文: Systematic enumeration of crystalline networks wit…
The recent discovery of topological insulators has revived interest in the topological properties of insulating band structures. In this work, we extend the topological classification of insulating band structures to include certain point…
Super-hard C5 with lon topology (lon: Lonsdaleite hexagonal diamond) and characterized by the presence of sp3 and sp2 -like carbon sites is devised from crystal chemistry and used as template matrix structure for identifying original…
The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate to…
The most energetically favourable arrangement of low-density electrons in an infinite two-dimensional plane is the ordered triangular Wigner lattice. However, in most instances of contemporary interest one deals instead with finite clusters…
Topological photonic crystals have received considerable attention for their ability to manipulate and guide light in unique ways. They are typically designed by hand based on careful analysis of their bands and mode profiles, but recent…
Recently, Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jrgen Mortensen,…
A procedure for the construction and the classification of multilattices in arbitrary dimension is proposed. The algorithm allows to determine explicitly the location of the points of a multilattice given its space group, and to determine…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bonding but also by medium-range order and network topology.…
Recent decades have seen the discovery of numerous complex materials. At the root of the complexity underlying many of these materials lies a large number of possible contending atomic- and larger-scale configurations and the intricate…
Many complex networks, ranging from social to biological systems, exhibit structural patterns consistent with an underlying hyperbolic geometry. Revealing the dimensionality of this latent space can disentangle the structural complexity of…
The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
Crystal Structure Prediction (csp) is one of the central and most challenging problems in materials science and computational chemistry. In csp, the goal is to find a configuration of ions in 3D space that yields the lowest potential…
We present our exhaustive exploration of the densest ternary sphere packings (DTSPs) for 45 radius ratios and 237 kinds of compositions, which is a packing problem of three kinds of hard spheres with different radii, under periodic boundary…
Topological crystalline insulators (TCI) are insulating electronic phases of matter with nontrivial topology originating from crystalline symmetries. Recent theoretical advances have provided powerful guidelines to search for TCIs in real…
Efficient, reliable and easy-to-use structure recognition of atomic environments is essential for the analysis of atomic scale computer simulations. In this work, we train two neuronal network (NN) architectures, namely PointNet and dynamic…
Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on…
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in…
In this article, we present a novel approach to reconstruct the topology of networked linear dynamical systems with latent nodes. The network is allowed to have directed loops and bi-directed edges. The main approach relies on the unique…