Related papers: Predicting Two-Dimensional Boron-Carbon Compounds …
A method based on the particle swarm optimization (PSO) algorithm is presented to design quasi-two-dimensional (Q2D) materials. With this development, various single-layer and bi-layer materials in C, Si, Ge, Sn, and Pb were predicted. A…
Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…
Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently…
Superconducting boron-doped silicon films prepared by gas immersion laser doping (GILD) technique are analyzed by atom probe tomography. The resulting three-dimensional chemical composition reveals that boron atoms are incorporated into…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
The present study proposes a new structure selection approach for non-linear system identification based on Two-Dimensional particle swarms (2D-UPSO). The 2D learning framework essentially extends the learning dimension of the conventional…
This paper presents a fast method for global search of atomic structures at ab initio level. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation…
It was recently demonstrated that two-dimensional Townes solitons (TSs) in two-component systems with cubic self-focusing, which are normally made unstable by the critical collapse, can be stabilized by linear spin-orbit coupling (SOC), in…
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio…
Hyperbolic network models have gained considerable attention in recent years, mainly due to their capability of explaining many peculiar features of real-world networks. One of the most widely known models of this type is the…
The appropriate design, construction, and operation of carbon capture and storage (CCS) and enhanced oil recovery (EOR) processes require a deep understanding of the resulting phases behavior in hydrocarbons-CO_2 multi-component mixtures…
Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…
We have built an ab-initio LDA energy database with over 60 hypothetical extended structures of pure Boron, in each of which the coordination environment of each atom is equivalent. Focusing on eleven 6-coordinated structures, which are…
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
Consensus-based optimization (CBO) is a powerful and versatile zero-order multi-particle method designed to provably solve high-dimensional global optimization problems, including those that are genuinely nonconvex or nonsmooth. The method…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
In the present work, we revisit two-component Bose-Einstein condensates in their fully three-dimensional (3d) form. Motivated by earlier studies of dark-bright solitons in the 1d case, we explore the stability of these structures in their…
Identifying the atomic structure of organic-inorganic interfaces is challenging with our current research tools. Interpreting the structure of complex molecular adsorbates from microscopy images can be difficult, and using atomistic…