相关论文: Fluorite-type materials in the monolayer limit

In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for…

A set of sp2 amorphous carbons involving natural mineral shungite carbon and antraxolite as well as two synthetic carbon blacks were investigated by using neutron powder diffraction and inelastic neutron scattering at low temperature. NDP…

The structure of magnetic polarons (ferrons) is studied for an 1D antiferromagnetic chain doped by non-magnetic donor impurities. The conduction electrons are assumed to be bound by the impurities. Such a chain can be described as a set of…

Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…

We report neutron-diffraction results on single-crystal CaMn$_2$P$_2$ containing corrugated Mn honeycomb layers and determine its ground-state magnetic structure. The diffraction patterns consist of prominent (1/6, 1/6, $L$) reciprocal…

This study investigated, experimentally and numerically, the fracturing behavior of thermoset polymer structures featuring cracks and sharp u-notches. It is shown that, even for cases in which the sharpness of the notch would suggest…

Evidences of a monoclinic phase in unpoled (PbMg1/3Nb2/3O3)1-x-(PbTiO3)x with x=0.35 (PMN-PT 35%) and unpoled (PbZn1/3Nb2/3O3)1-x-(PbTiO3)x with x=0.09 (PZN-PT 9%) are presented from a neutron Rietveld analysis. This monoclinic phase is…

Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C$_2$N) [Mahmood \textit{et al., Nat. Comm.}, 2015, \textbf{6}, 6486], electronic, magnetic, and mechanical properties of…

Using density functional theory, we explore the possibility of two monolayer monochalcogenides, namely, MoS and WS (buckled and puckered). Our results on cohesive energy and phonon dispersion predict that the buckled structures of both MoS…

A material exhibiting a negative Poisson's ratio is always one of the leading topics in materials science, which is due to the potential applications in those special areas such as defence and medicine. In this letter, we demonstrate a new…

We investigated the material parameters of several single-layer cuprates, including those with fluorinated buffer layers, with the aim of identifying possible high-temperature superconductors. To evaluate the material parameters, we use the…

Atomically thin two-dimensional (2D) crystals have gained tremendous attentions owing to their potential impacts to the future electronics technologies, as well as the exotic phenomena emerging in these materials. Monolayer of {\alpha}…

The structural and magnetic properties of Pr-alloyed MnBi (short MnBi-Pr) nanostructures with a range of Pr concentrations have been investigated. The nanostructures include thin films having Pr concentrations 0, 2, 3, 5 and 9 atomic…

This paper presents the analysis and characterization of the surface scattering process for both specular and diffused components. The study is focused on the investigation of various building materials each having a different roughness, at…

We study the influence of the spin lattice distortion on the properties of frustrated magnetic systems and consider the applicability of the spin-1/2 frustrated square lattice model to materials lacking tetragonal symmetry. We focus on the…

Density-functional calculations are used to study various plausible structures of the wurtzite InN $(0001)$ and $(000{\bar 1})$ surfaces. These structures include the unreconstructed surfaces, surfaces with monolayers of In or N, several…

We consider the logistic map over quaternions $\mathbb{H}\sim\mathbb{R}^4$ and different 2D projections of Mandelbrot set in 4D quaternionic space. The approximations (for finite number of iterations) of these 2D projections are fractal…

We apply an alloying strategy to single-layer PtN$_2$ and PtP$_2$, aiming to obtain a single-layer Pt-P-N alloy with a relatively low formation energy with reference to its bulk structure. We perform structure search based on a…

We present a comprehensive study on the effects of proton irradiation at different energies (150 and 590 keV) with the fluence of 1x 1012 proton/cm2 on monolayer MoS2. This study not only improves our understanding of the influence of…

Gels are used to design bilayered structures with high residual stresses. The swelling of a thin layer on a compliant substrate leads to compressive stresses. The post-buckling of this layer is investigated experimentally; the wavelengths…