Related papers: Silicane and germanane: tight-binding and first-pr…
This work investigates experimentally and numerically the dynamics of rigid particles settling under gravity in a highly viscous fluid. We demonstrate that certain shapes: cones, crescent moons, arrowheads, and open flat rings reorient and…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
The recently proposed close-packed motif for collagen is investigated using first principles semi-empirical wave function theory and Kohn-Sham density functional theory. Under these refinements the close-packed motif is shown to be stable.…
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic structure of not only these two systems and bulk graphite near…
Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on ternary silicon hydrides via lithium doping, we find anions…
Scanning tunneling microscopy images of hydrogen-terminated Si(110) surfaces are studied using first-principles calculations. Our results show that the calculated filled-state images and local density of states are consistent with recent…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
The two kinds of carbyne, i.e., cumulene and polyyne, are investigated by the first principles, where the mechanical properties, electronic structure, optical and phonon properties of the two carbynes are calculated. The results on the…
The structural evolution of suspensions upon freezing is studied with optical microscopy in a suspended droplet configuration. Droplets have millimeter size and consist in an aqueous mixture of silica particles while the surroundings phase…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
The microscopic understanding of the dramatic increase in viscosity of liquids when cooled towards the glass transition is a major unresolved issue in condensed matter physics. Here, we use machine learning methods to accelerate molecular…
We present our first results of numerical simulations of two skyrmion dynamics using an $\omega$-meson stabilized effective Lagrangian. We consider skyrmion-skyrmion scattering with a fixed initial velocity of $\beta=0.5$, for various…