相关论文: Bending moduli for thirty-two select atomic monola…

The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and…

In this work, we investigate the electronic and magnetic properties of single-layer pentahexoctite, a two-dimensional carbon allotrope patterned by pentagons, hexagons, and octagons. Using density functional theory (DFT) calculations…

A numerical study on the elastic response of single- and multi-layer systems formed by alternating pentamode lattices and stiffening plates is presented. Finite element simulations are conducted to analyze the dependence of the effective…

Based on structure prediction method, the machine learning method is used instead of the density function theory (DFT) method to predict the material properties, thereby accelerating the material search process. In this paper, we…

Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…

The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…

We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y$_2$SiO$_5$ using generalized spectroscopic ellipsometry from 40-1200 cm$^{-1}$. Three different…

We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…

First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…

Hot alkali metal vapors enclosed in sub-micron spectroscopic cells provide an ideal system for fundamental studies of the atom-wall and atom-light interactions at nanoscale. Here, we propose a novel approach for calculating the eigenmodes…

Topological flat bands in two-dimensional (2D) moir\'e materials have emerged as promising platforms for exploring the interplay between topology and correlation effects. However, realistic calculations of moir\'e band topology using…

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…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Bilayer crystals, formed by stacking monolayers of two-dimensional (2D) crystals, create interlayer potentials that govern excitonic phenomena but are constrained by their fixed covalent lattices. Replacing one layer with an atomically thin…

Using density functional theory, we carried out systematic calculations for a series of ultrathin iron layers with thicknesses ranging from one atomic monolayer to eleven monolayers (up to about 1.5 nm). We considered three cases: (1) iron…

We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional…

Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…

Density-functional calculations are used to identify one-atom-thick metallic In overlayers on the Si(111) surface, which have long been sought in quest of the ultimate two-dimensional (2D) limit of free-electron-like metallic properties. We…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. The force field is…