Related papers: Silicane and germanane: tight-binding and first-pr…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, $\beta$-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration…
This work discuss the construction of braneworld solutions in modified gravity with Lagrange multipliers. We examine the general aspects of the model and present a first order formalism that help us to find analytic solutions of the…
Precipitation of fine particles into the base material of a metal is a potent strengthening mechanism. This is numerically analyzed within a continuum framework based on a higher order strain gradient plasticity theory and by use of an…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…
This study examines the roughness of mechanically cleaved edges in 2D crystals and glasses using molecular dynamics simulations with chemically accurate machine-learning force fields. Our results show that ultra-flat armchair and zigzag…
We study a dense colloidal suspension confined between two quasiparallel glass plates as a model system for a supercooled liquid in confined geometries. We directly observe the three-dimensional Brownian motion of the colloidal particles…
We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic…
Relativistic thick ring models are constructed using previously found analytical Newtonian potential-density pairs for flat rings and toroidal structures obtained from Kuzmin-Toomre family of discs. In particular, we present systems with…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
In purely non-dissipative systems, Lagrangian and Hamiltonian reduction have proven to be powerful tools for deriving physical models with exact conservation laws. We have discovered a hint that an analogous reduction method exists also for…
We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…
The thin plate spline is a popular tool for the interpolation and smoothing of scattered data. In this paper we propose a novel stabilized mixed finite element method for the discretization of thin plate splines. The mixed formulation is…
A discrete-to-continuum analysis for free-boundary problems related to crystalline films deposited on substrates is performed by $\Gamma$-convergence. The discrete model here introduced is characterized by an energy with two contributions,…
In this work, we investigate the use of pre-twisted metallic ribbons as building blocks for shape-changing structures. We manufacture these elements by twisting initially flat ribbons about their (lengthwise) centroidal axis into a…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
We study analytically the development of gravitational instability in an expanding shell having finite thickness. We consider three models for the radial density profile of the shell: (i) an analytic uniform-density model, (ii) a…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
We report on laboratory measurements of molecular hydrogen formation and recombination on an olivine slab as a function of surface temperature under conditions relevant to those encountered in the interstellar medium. On the basis of our…