相关论文: Structures of bulk hexagonal post-transition-metal…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
It is shown that the enthalpy of any close packed structure for a given element can be characterised as a linear expansion in a set of continuous variables $\alpha_n$ which describe the stacking configuration. This enables us to represent…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
We investigate the quantum many-body instabilities for electrons on the honeycomb lattice at half-filling with extended interactions, motivated by a description of graphene and related materials. We employ a recently developed fermionic…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…
Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we…
Layered materials that stack different lattice symmetries are rare in nature. Misfit layered chalcogenides, which combine square and hexagonal lattices of rocksalt monochalcogenides and transition-metal dichalcogenides, provide a platform…
Layered quasi two dimensional systems have garnered huge interest both in the advancement of technology and in understanding emergent physics such as unconventional superconductivity, topological phases. In particular, the study of…
Three Mo-based transition metal dichalcogenides MoS$_2$, MoSe$_2$ and MoTe$_2$ share at ambient conditions the same structure 2H$_c$, consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination.…
The controversy regarding the ferroelectric behavior of hexagonal InMnO$_3$ is resolved by using a combination of x-ray diffraction (XRD), piezoresponse force microscopy (PFM), second harmonic generation (SHG), and density functional theory…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
The electronic structure and phonon dispersion of XS$_2$ with X = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS$_2$ structure with trigonal-prismatic coordination are studied from first principles. Although each XS$_2$ is dynamically…
In this work, the most stable structures of Pt5V clusters are investigated using the successive growth algorithm (SCG) in conjunction with density functional theory (DFT) calculations. The resulting structures are evaluated by various…
Layered chalcogenides including Bi2Te3, Sb2Te3, Bi-Sb-Te ternary alloys and heterostructures are known as great thermoelectric, topological insulators and recently highlighted as plasmonic building blocks beyond noble metals. Here, we…