Related papers: Stable Thin Clathrate Layers
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…
Following our previous work this article reports a study on the stability of the 18-fold symmetry soft-matter quasicrystals, in which the extended free energy is a basis for the analysis that is similar to the study of the 12-fold symmetry…
We investigate the binding nature of the endohedral sodium atoms with the ensity functional theory methods, presuming that the clathrate I consists of a sheaf of one-dimensional connections of Na@Si$_{24}$ cages interleaved in three…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…
Phase structure of monolayer graphene is studied on the basis of a U(1) gauge theory defined on the honeycomb lattice. Motivated by the strong coupling expansion of U(1) lattice gauge theory, we consider on-site and nearest-neighbor…
Color centers in diamond have emerged as leading solid-state artificial atoms for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
We study networks of coupled bistable elastic elements, recently proposed as a model for crumpled thin sheets. The networks are poised on the verge of a localized instability, and the model allows unique access to both local and global…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
In this paper we study metastable states in single- and two-component dipolar Bose-Einstein condensates. We show that this system supports a rich spectrum of symmetries that are remarkably stable despite not being ground states. In a…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
Crystal geometry can greatly influence the emergent properties of quantum materials. As an example, the kagome lattice is an ideal platform to study the rich interplay between topology, magnetism, and electronic correlation. In this work,…
It is a well-established fact that the physical properties of compounds follow their crystal symmetries. This has especially pronounced implications on emergent collective quantum states in materials. Specifically, the effect of crystal…
We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed for other semiconductors, as for example a strong tendency…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
We use a functional renormalization group approach to study the instabilities due to electron-electron interactions in a bilayer honeycomb lattice model with AA stacking, as it might be relevant for layered graphene with this structure.…
We propose a new principle to realize flatbands which are robust in real materials, based on a network superstructure of one-dimensional segments. This mechanism is naturally realized in the nearly commensurate charge-density wave of…
Motivated by the surge in research activities on graphene, we investigate instabilities of electrons on the honeycomb lattice, interacting by onsite and nearest-neighbor terms, using a renormalization group scheme. Near half band-filling,…
We report structural and electronic properties of Na$_2$Ni$_3$S$_4$, a quasi-two-dimensional compound composed of alternating layers of [Ni$_3$S$_4$]$^{2-}$ and Na$^{+}$. The compound features a remarkable Ni-based kagome lattice with a…
Kagome materials are emerging platforms for studying charge and spin orders. In this work, we have revealed a rich lattice instability in a $\mathbb{Z}_2$ kagome metal ScV$_6$Sn$_6$ by first-principles calculations. Beyond verifying the…