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Potential applications of monolayer of transition metal dichalcogenides (TMDs) in optoelectronic and flexible devices are under heavy investigation. Although TMDs monolayers are highly robust to external mechanical fields, their electronic…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
A novel mathematical model for fiber-reinforced materials is proposed. It is based on a 1-dimensional beam model for the thin fiber structures, a flexible and general 3-dimensional elasticity model for the matrix and an overlapping domain…
This work examines the mechanical behavior of three-layer plates with a tetrachiral honeycomb core and solid face layers under static bending conditions. The influence of discretization, relative density, and thickness of the honeycomb core…
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…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Inspired by recent advances in atomic homo and heterostructures, we consider the vertical stacking of plasmonic lattices as a new degree of freedom to create a coupled system showing a modified optical response concerning the monolayer. The…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We propose a novel type of bi-anisotropic hybrid metal-dielectric structure comprising dielectric and metallic cylindrical wedges wherein the composite meta-cylinder enables advanced control of electric, magnetic and magnetoelectric…
Monolayer transition metal dichalcogenides (TMDCs) are direct gap semiconductors with unique potential for ultrathin light emitters. Yet, their photoluminescence (PL) is not completely understood. We compute the radiative recombination rate…
Anisotropic fluid materials are of growing interest with the development of metamaterials and transformation acoustics. In the general three-dimensional case, such materials are characterized by a bulk modulus and a full symmetric matrix of…
Multilayer metasurfaces (MLMs) represent a versatile type of three-dimensional optical metamaterials that could enable ultra-thin and multi-functional photonic components. Herein we demonstrate an approach to readily fabricate MLMs…
Interplay of crystal symmetry, strong spin$-$orbit coupling (SOC), and many-body interactions in low dimensional materials provides a fertile ground for the discovery of unconventional electronic and magnetic properties and versatile…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
Single-crystal elastic moduli, Cij, and the B1-B2 phase transition of NaCl were investigated experimentally, using time-domain Brillouin scattering (TDBS), and theoretically, via density-functional-theory (DFT), to 41 GPa. Thus, we largely…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
Pentamode metamaterials are a type of extremal designer metamaterials which are able to demonstrate high rigidity in one direction and extremely high compliance in other directions. Pentamodes can, therefore, be considered as building…
Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals'…
We investigated the initial growth of TiTe$_2$ on Au(111) from sub-monolayer to multi-layer coverage by scanning tunneling microscopy (STM), low-energy electron diffraction intensity analysis (LEED-IV), and density functional theory (DFT).…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…