Related papers: Predicting Two-Dimensional Boron-Carbon Compounds …
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and…
We simulate boron on Pb(110) surface by using ab initio evolutionary methodology. Interestingly, the two-dimensional (2D) Dirac Pmmn boron can be formed because of good lattice matching. Unexpectedly, by increasing the thickness of 2D…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Boron is the fifth element in the periodic table and possesses rich chemistry second only to carbon. A striking feature of boron is that B12 icosahedral cages occur as the building blocks in bulk boron and many boron compounds. This is in…
We propose the Particle Swarm Optimization (PSO) as an alternative method for locating periodic orbits in a three--dimensional (3D) model of barred galaxies. We develop an appropriate scheme that transforms the problem of finding periodic…
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB2 stabilizes by a break…
The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…
Identifying optimal designs for generalized linear models with a binary response can be a challenging task, especially when there are both continuous and discrete independent factors in the model. Theoretical results rarely exist for such…
It was recently found that the spin-orbit (SO) coupling can help to create stable matter-wave solitons in spinor Bose-Einstein condensates in the two-dimensional (2D) free space. Being induced by external laser illumination, the effective…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
We introduce a two-dimensional (2D) system, which can be implemented in dual-core planar optical couplers with the Kerr nonlinearity in its cores, making it possible to blend effects of the PT symmetry, represented by the balanced linear…
The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a…
We present a comprehensive first-principles investigation of boron fullerenes and two-dimensional boron sheets, unified under a coordination-based framework. By classifying over a dozen boron nanostructures, including B$_{12}$, B$_{40}$,…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
We predict a two-dimensional (2D) antiferromagnetic (AFM) boron (designated as M-boron) by using ab initio evolutionary methodology. M-boron is entirely composed of B20 clusters in a hexagonal arrangement. Most strikingly, the highest…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…