相关论文: Phase transformation in two-dimensional covalent o…

Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…

In this paper we study the effective thermal behaviour of 3D representative volume elements (RVEs) of two-phased composite materials constituted by a matrix with cylindrical and spherical inclusions distributed randomly, with periodic…

Structural phase transitions in $f$-electron materials have attracted sustained attention both for practical and basic science reasons, including that they offer an environment to directly investigate relationships between structure and the…

We present detailed electronic structure calculations for CaFe2As2. We investigate in particular the `collapsed' tetragonal and orthorhombic regions of the temperature-pressure phase diagram and find properties that distinguish CaFe2As2…

Carbon, the fourth most abundant element in the Universe forms a metallic fluid with transient covalent bonds on melting. Its liquid-liquid phase transitions, intensely sought using simulations had been elusive. Here we use density…

We overview the concept of dynamical phase transitions in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal…

The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…

We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…

The nature of the globule-coil transition of surface-confined polymers has been an issue of debate. Here this 2D collapse transition is studied through a partially directed lattice model. In the general case of polymers with positive…

Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…

Colloidal particles that are confined to an interface effectively form a two-dimensional fluid. We examine the dynamics of such colloids when they are subject to a constant external force, which drives them in a particular direction over…

MoTe$_2$ is an exfoliable transition metal dichalcogenide (TMD) which crystallizes in three symmetries, the semiconducting trigonal-prismatic $2H-$phase, the semimetallic $1T^{\prime}$ monoclinic phase, and the semimetallic orthorhombic…

Thin rigid sheets floating on a liquid substrate appear, for example, in coatings and surfactant monolayers. Upon uniaxial compression the sheet undergoes transitions from a compressed flat state to a periodic wrinkled pattern to a…

Electric double layers (EDL) with counterions only, say electrons with the elementary charge $-e$, in thermal equilibrium at the inverse temperature $\beta$ are considered. In particular, we study the effect of the surface charge modulation…

The transition from a weak-disorder (diffusive phase) to a strong-disorder (localized phase) for directed polymers in a random environment is a well studied phenomenon. In the most common setup, it is established that the phase transition…

Pi-conjugated covalent organic frameworks (COFs) provide a versatile platform for the realization of designer quantum nanomaterials. Strong electron-electron correlation within these artificial lattices can give rise to exotic phases of…

We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow hexagons (HH) is shown to have in-plane modulus C up to 210…

Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…

In this paper, we establish the existence of both compressive stress and charge transfer process in hydrothermally synthesized cobalt ferrite-graphene oxide (CoFe2O4/GO) nanocomposites. Transmission electron microscopy (TEM) results reveal…

We find that conjugated polymers can undergo reversible structural phase transitions during electrochemical oxidation and ion injection. We study poly[2,5-bis(thiophenyl)-1,4-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzene] (PB2T-TEG), a…