Related papers: Predicting Two-Dimensional Boron-Carbon Compounds …
We report the computational discovery of complex, topologically charged, and spectrally stable states in three-dimensional multi-component nonlinear wave systems of nonlinear Schr{\"o}dinger type. While our computations relate to…
This study presents a methodology for surrogate optimization of cyclic adsorption processes, focusing on enhancing Pressure Swing Adsorption units for carbon dioxide ($CO_{2}$) capture. We developed and implemented a multiple-input,…
Composite bosons made of two bosonic constituents exhibit deviations from ideal bosonic behavior due to their substructure. This deviation is reflected by the normalization ratio of the quantum state of N composites. We find a set of…
Boron carbide is a ceramic material with unique properties widely used in numerous, including armor, applications. Its mechanical properties, mechanism of compression, and limits of stability are of both scientific and practical value.…
Crystalline materials can form different structural arrangements (i.e. polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they were synthesized or the conditions under which they…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
Crystal structure prediction is now playing an increasingly important role in discovery of new materials. Global optimization methods such as genetic algorithms (GA) and particle swarm optimization (PSO) have been combined with first…
This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…
Consensus-based optimization (CBO) is a class of metaheuristic algorithms designed for global optimization problems. In the many-particle limit, classical CBO dynamics can be rigorously connected to mean-field equations that ensure…
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is semimetallic, with two…
Carbon Capture and Storage (CCS) stands as a pivotal technology for fostering a sustainable future. The process, which involves injecting supercritical CO$_2$ into underground formations, a method already widely used for Enhanced Oil…
We show that attractive spinor Bose-Einstein condensates under the action of spin-orbit coupling (SOC) and Zeeman splitting form self-sustained stable two- and three-dimensional (2D and 3D) states in free space, even when SOC acts in a…
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…
We introduce spiral boundary conditions (SBCs) as a useful tool for handling the shape of finite-size periodic clusters. Using SBCs, a lattice model for more than two dimensions can be exactly projected onto a one-dimensional (1D) periodic…
Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride grown epitaxially on Cu(111) under ultrahigh vacuum.…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We consider a two-component pancake-shaped, i.e., effectively two-dimensional (2D), Bose-Einstein condensate (BEC) coupled by the spin-orbit (SO) and Rabi terms. The SO coupling adopted here is of the mixed Rashba-Dresselhaus type. For this…
The subcarbides B12C3 and B13C2 known for their abrasive properties, can be structurally considered as carbon inserted rhombohedral alpha-B12 and expressed as B12{C-C-C} and B12(C-B-C). Using density functional theory DFT computations, the…