Related papers: Phase transformation in two-dimensional covalent o…
Higher-dimensional topological meta-materials have more flexible than one-dimensional topological materials, which are more convenient to apply and solve practical problems. However, in diffusion systems, higher-dimensional topological…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…
Using classical density functional theory (DFT) in a modified mean-field approximation we investigate the fluid phase behavior of quasi-two dimensional dipolar fluids confined to a plane. The particles carry three-dimensional dipole moments…
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…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…
Compounds with a tetragonal ThCr$_{2}$Si$_{2}$-type structure are characterized by the possibility of the isostructural phase transition from the tetragonal phase to the collapsed tetragonal phase induced by the external pressure. An…
The thermal conductivity of covalent organic frameworks (COFs), an emerging class of nanoporous polymeric materials, is crucial for many applications, yet the link between their structure and thermal properties remains poorly understood.…
The unique electrical and optical properties of emerging two-dimensional transition metal dichal-cogenides (TMDs) present compelling advantages over conventional semiconductors, including Si, Ge, and GaAs. Nevertheless, realising the full…
Layered transition-metal trichalcogenides have become one of the research frontiers as two-dimensional magnets and candidate materials used for phase-change memory devices. Herein we report the high-pressure synchrotron X-ray diffraction…
We propose a physics and chemistry-based constitutive framework to predict the stress responses of thermo-chemically aged elastomers and capture their brittle failure using the phase-field approach. High-temperature aging in the presence of…
Flexible mechanical structures can undergo large deformations under small loads, enabling large, complex, and nonlinear wave responses under finite-frequency driving. Here, we study a dynamically driven canonical flexible mechanical…
Using an interface displacement model derived from a microscopic density functional theory we investigate thin liquidlike wetting layers adsorbed on flat substrates with an embedded chemical heterogeneity forming a stripe. For a wide range…
We report the first comprehensive investigation of the organic superconductor (TMTSF)2PF6 in the vicinity of the endpoint of the spin density wave - metal phase transition where phase coexistence occurs. At low temperature, the transition…
Two-dimensional materials offer exceptional tunability of electronic and optical properties via strain and doping engineering. However, the unintentional introduction of polymeric residues during wet chemical 2D film transfer processes such…
Two-dimensional organic porous networks (2DOPNs) have opened new vistas for tailoring the physicochemical characteristics of metallic surfaces. These typically chemically bound nanoporous structures act as periodical quantum wells leading…
Active matter exhibits striking behaviour reminiscent of living matter and molecular fluids, and has promising applications in drug delivery or mixing at the micron scale. Active colloidal systems provide important models with simple and…
Layered transition metal dichalcogenide (TMD) materials, i.e. 1T-TiSe$_2$ and 2H-NbSe$_2$, harbor a second order charge density wave (CDW) transition where phonons play a key role for the periodic modulations of conduction electron…
We present a study of the compressibility, K, of a two-dimensional hole system which exhibits a metal-insulator phase transition at zero magnetic field. It has been observed that dK/dp changes sign at the critical density for the…