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We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Two-dimensional systems have strengthened their position as one of the key materials for novel applications. Very recently, boron joined the distinguished group of elements that are confirmed to possess 2D allotropes, named borophenes. In…
In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…
The appearance of microcracks in CeO$_2$ buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer and the substrate. This stress can originate from the…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…
For two-dimensional superconductors, the high stability in ambient conditions is critical for experiments and applications. Few-layer antimonene can be non-degradative over a couple of months, which is superior to the akin black phosphorus.…
Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the smallest fullerene, the dodecahedron C$_{20}$, has the lowest…
The electron induced production of positrons is a multi-parameter problem which combines elementary physics processes with complex collection systems. The optimization of this technique for 120~MeV and 1000~MeV electron beam kinetic…
A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searching through…
The fusion created by magnetically confined plasma is a promising clean and essentially unlimited future energy source. However, net energy generation has not been yet demonstrated in fusion experiments. Some of the main problems hindering…
We have investigated the stability limits of small spin-polarized clusters consisting of up to ten spin-polarized tritium T$\downarrow$ atoms and the mixtures of T$\downarrow$ with spin-polarized deuterium D$\downarrow$ and hydrogen…
A traditional Regge model with a $Q^2$-independent Pomeron intercept closed (or equal) to one is constructed in order to describe the available data on the proton structure function. A Dipole Pomeron model which does not explicitly violate…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
We assume that the Pomeron is a sum of Regge multipoles, each corresponding to a finite gluon ladder. From a fit to the diffraction cone data of pp- and pbarp- scattering we found that the triple pole is significant for the rise of the…
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N$_{4}$-- N$_{120}$ fullerene-like nitrogen cages. The stability of the cages was…
Within the framework of pure BCS(i.e. when the critical temperature is proportional to the Debye temperature), we show that the isotope coefficient is always less than 1/2 and could be extremely small in polyatomic superconductors depending…
In nuclear cluster systems, a rigorous structural forbiddenness of virtual nuclear division into unexcited fragments is obtained. We re-analyze the concept of forbiddenness, introduced in Ref. 1 for the understanding of structural effects…
We prepared a buoyancy matched binary mixture of polydisperse polystyrene microgel spheres of size ratio 0.785 and at a volume fraction of 0.567 just below the kinetic glass transition. In line with theoretical expectations, a eutectic…
Films of all-important compound hafnia (HfO2) can be prepared in an orthorhombic ferroelectric (FE) state that is ideal for applications, e.g. in memories or negative-capacitance field-effect transistors. The origin of this FE state remains…
Mechanism of solute-enriched clusters formation in neutron-irradiated pressure vessel steels is proposed and developed in case of Fe-Cu model alloys. We show that the obtained results are in a good agreement with available experimental data…