Related papers: Predicting Two-Dimensional Boron-Carbon Compounds …
We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…
We study two-dimensional (2D) matter-wave solitons in spinor Bose-Einstein condensates (BECs) under the action of the spin-orbit coupling (SOC) and opposite signs of the self- and cross-interactions. Stable 2D two-component solitons of the…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
A configuration space method is developed for binding energy calculations of the lowest energy exciton complexes (trion, biexciton) in spatially confined quasi-1D semiconductor nanostructures such as nanowires and nanotubes. Quite…
We identify a one-dimensional supersolid phase in a binary mixture of near-hardcore bosons with weak, local inter-species repulsion. We find realistic conditions under which such a phase, defined here as the coexistence of…
Silicon dioxide or silica, normally existing in various bulk crystalline and amorphous forms, is recently found to possess a two-dimensional structure. In this work, we use ab initio calculation and evolutionary algorithm to unveil three…
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
The effective potential is computed for two boson systems in one trap as a function of their two individual hyperadii and the distance between their centers. Zero-range interactions are used and only relative s-states are included.…
A two-dimensional (2D) assembly of noninteracting, temperature-dependent, composite-boson Cooper pairs (CPs) in chemical and thermal equilibrium with unpaired fermions is examined in a binary boson-fermion statistical model as the…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…
Geological carbon capture and sequestration (CCS), where CO$_2$ is stored in subsurface formations, is a promising and scalable approach for reducing global emissions. However, if done incorrectly, it may lead to earthquakes and leakage of…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
Using a three-dimensional mean-field model we study one-dimensional dipolar Bose-Einstein condensate (BEC) solitons on a weak two-dimensional (2D) square and triangular optical lattice (OL) potentials placed perpendicular to the…