Related papers: Finding the stable structures of 2D hexagonal mate…
Customarily, in-plane auxeticity and synclastic bending behavior (i.e. out-of-plane auxeticity) are not independent, being the latter a manifestation of the former. Basically, this is a feature of three-dimensional bodies. At variance,…
We investigate the local structural fluctuations of a model equilibrium fluid with an aim of better understanding the structural basis of locally heterogeneous dynamics identified in recent simulations and experimental studies of…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
Interest in two dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac Fermion in graphene, but also as a new paradigm in which stacking layers of…
Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers,…
Identifying the atomic structure of organic-inorganic interfaces is challenging with our current research tools. Interpreting the structure of complex molecular adsorbates from microscopy images can be difficult, and using atomistic…
Recent intensive research on two-dimensional materials (2DMs) rekindle the interest in the intercalation of various atoms and molecules into layered compounds as a tool to manufacture 2DMs and tune their optoelectronic, magnetic and…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
Solid materials possess both long-range order and some degree of disorder are critical for understanding the nature of crystal and glassy state, but how to controllable introduce specific type of disorder into a crystalline material is a…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
Stacking two atomic crystals with a twist between their crystal axes produces moir\'e potentials that modify the electronic properties. Here we show that double moir\'e potentials generated by superposing three atomic crystals create a new…
In this paper we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different groundstate structures of a 2D lattice model of binary packing, we find…
Pristine, single-crystalline graphene displays a unique collection of remarkable electronic properties that arise from its two-dimensional, honeycomb structure. Using in-situ low-energy electron microscopy, we show that when deposited on…
We study nematic configurations within three-dimensional (3D) cuboids, with planar degenerate boundary conditions on the cuboid faces, in the Landau-de Gennes framework. There are two geometry-dependent variables: the edge length of the…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based…
Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…
We present an optimization-driven approach to creating a double-tough ceramic material with a brick-and-mortar microstructure, where the mortar is itself transformation-toughened, engineered with the goal of simultaneously achieving high…