Related papers: Finding the stable structures of 2D hexagonal mate…
GeCu2O4 exhibits a tetragonal spinel structure due to the strong Jahn-Teller distortion associated with Cu2+ ions. We show that its magnetic structure can be described as slabs composed of a pair of layers with orthogonally oriented spin…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Present work is a theoretical study on the stability of the thermotropic biaxial nematic liquid crystal phase in model systems. Its main aim is to present the phase diagrams of spatially uniform liquid mesophases and to identify the…
We predict a new family of robust two-dimensional (2D) topological insulators in van der Waals heterostructures comprising graphene and chalcogenides BiTeX (X=Cl, Br and I). The layered structures of both constituent materials produce a…
By high-throughput calculations based on the density functional theory, we construct a structure map for AB$_2$ type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. The structure…
Employing grazing-incidence small-angle X-ray scattering (GISAXS) and X-ray reflectivity (XRR), we demonstrate that films composed of polyethylene glycol (PEG)-grafted silver nanoparticles (AgNP) and gold nanoparticles (AuNP), as well as…
Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…
We model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
Graphdiyne-based carbon systems generate intriguing layered sp-sp$^2$ organometallic lattices, characterized by flexible acetylenic groups connecting planar carbon units through metal centers. At their thinnest limit, they can result in…
Nanopores in two-dimensional (2D) materials, including graphene, can be used for a variety of applications, such as gas separations, water desalination, and DNA sequencing. So far, however, all plausible isomeric shapes of graphene…
The role of interlayer bonds in the two-dimensional (2D) materials "beyond graphene" and so-called van der Waals heterostructures is vital, and understanding the nature of these bonds in terms of strength and type is essential due to a wide…
We present a theoretical framework for nonlinear optics of graphene and other 2D materials in layered structures. We derive a key equation to find the effective electric field and the sheet current density in the 2D material for given…
The realization of air-stable 2D metals epitaxial to SiC and capped by graphene creates a potentially immense chemical space of 2D metals and alloys that could expand the variety of solid-state excitations unique to 2D metals beyond what is…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Two-dimensional (2D) materials have wide applications towards electronic devices, energy storages, and catalysis, et al. So far, most of the pure element 2D materials are composed of group IIIA,IVA, and VA elements. Beyond the scope, the…
We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects,…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
The one-dimensional reconstruction of Au/Ge(001) was investigated by means of autocorrelation functions from surface x-ray diffraction (SXRD) and scanning tunneling microscopy (STM). Interatomic distances found in the SXRD-Patterson map are…