Related papers: Bilayer B80 Structure: High Stability and Experime…
We present extensive Monte Carlo simulations for the thermodynamic and structural properties of a planar bilayer of dipolar hard spheres for a wide range of densities, dipole moments and layer separations. Expressions for the stress and…
Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (ML-GAP)…
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$_7$…
Crystalline Fe3O4/NiO bilayers were grown on MgO(001) substrates using reactive molecular beam epitaxy to investigate their structural properties and their morphology. The film thickness either of the Fe3O4 film or of the NiO film has been…
The boron buckyball avoids the high symmetry icosahedral cage structure. The previously reported Ih symmetric structure is not an energy minimum in the potential energy surface and exhibits a spontaneous symmetry breaking to yield a…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
We present results of computer simulations of amorphous Si3B3N7 ceramics. The computed pair correlation functions are in agreement with the experimental results. Regarding the structural properties of the B-N, Si-N and N-Si/B coordination…
We use self-consistent field theory to determine structural and energetic properties of intermediates and transition states involved in bilayer membrane fusion. In particular, we extend our original calculations from those of the standard…
We present a combined theoretical and experimental study of the electronic structure of stoichiometric Bi$_4$Te$_3$, a natural superlattice of alternating Bi$_2$Te$_3$ quintuple layers and Bi bilayers. In contrast to the related…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we…
A central challenge in nanoscale superconductivity is to understand and exploit the combined action of quantum confinement and proximity effects in experimentally realistic metallic heterostructures. We theoretically investigate…
We perform the finite-temperature determinant quantum Monte Carlo simulation for the attractive Hubbard model on the half-filled bilayer square lattice. Recent progress on optical lattice experiments lead us to investigate various…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
The stability of a quasicrystalline structure, recently obtained in a molecular-dynamics simulation of rapid cooling of a binary melt, is analyzed for binary hard-sphere mixtures within a density-functional approach. It is found that this…
The surface structure of Bi(110) has been investigated by low-energy electron diffraction (LEED) intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
The growing number of black hole binary (BHB) mergers detected by the Laser Interferometer Gravitational-Wave Observatory (LIGO) have the potential to enable an unprecedented characterization of the physical processes and astrophysical…
Bilayer graphene is a recently isolated and intriguing class of many-body systems with massive chiral quasiparticles. We present theoretical results for the electronic compressibility of bilayer graphene that are based on a four-band…