相关论文: Stable Thin Clathrate Layers

The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…

The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…

Single-atom-thick two-dimensional materials such as graphene usually have a hexagonal lattice while the square-planar lattice is uncommon in the family of two-dimensional materials. Here, we demonstrate that single-atom-thick transition…

The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…

We demonstrate a supersolid-like spatially-periodic square- and honeycomb-lattice crystallization of droplets, in addition to the commonly-studied triangular-lattice crystallization, in a cylindrically-symmetric quasi-two-dimensional…

We study the ground-state phase diagram of a Heisenberg model with spin $S=\frac{1}{2}$ on a diamond-like decorated square lattice. A diamond unit has two types of antiferromagnetic exchange interactions, and the ratio $\lambda$ between the…

Using nonequilibrium molecular dynamics (NEMD) simulations, we study the properties of supercooled liquids of Si under shear at T=1060K over a range of densities encompassing the low-density liquid (LDL) and high-density liquid (HDL) forms.…

Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…

It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…

Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…

MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…

We study the band structure of electrons hopping on a honeycomb lattice with 1/q (q integer) flux quanta through each elementary hexagon. In the nearest neighbor hopping model the two bands that eventually form the n = 0 Landau level have…

Two-dimensional honeycomb lattices, characterized by their low coordination numbers, provide a fertile platform for exploring various quantum phenomena due to the intricate interplay between competing magnetic interactions, spin-orbit…

Honeycomb layered oxides have garnered tremendous research interest in a wide swath of disciplines owing not only to the myriad physicochemical properties they exhibit, but also their rich crystal structural versatility. Herein, a…

Silicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using first-principles calculations based on density functional theory, here we investigate the…

Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…

It is shown that standard constituent quark models produce $(\bar c c qqq)$ hidden-charm pentaquarks, where $c$ denotes the charmed quark and $q$ a light quark, which lie below the lowest threshold for spontaneous dissociation and thus are…

In this letter, we investigate the stable and commensurate van der Waals heterostructures of metallic and semiconducting $1H$ transition-metal dichalcogenides, NbS$_2$ and MoSe$_2$ (WSe$_2$), which possess almost the same lattice constant…

We investigate the melting behavior of two-dimensional colloidal crystals stabilized by a core-softened potential featuring two competing interaction length scales. Using molecular dynamics simulations, we analyze three polymorphic solid…

We theoretically study the structural stability of $R$Fe$_{12}$ with the ThMn$_{12}$ structure ($R$: rare-earth elements, La, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Lu, Y, or Sc, or group-IV elements, Zr or Hf) based on density functional theory.…