Related papers: Silicane and germanane: tight-binding and first-pr…
The hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is…
Low-buckled silicene, germanene, and stanene are group$-IV$ graphene allotropes. They form a honeycomb lattice out of two interpenetrating ($A$ and $B$) triangular sublattices that are vertically separated by a small distance $\Delta_z$.…
Saturn's rings are composed of icy grains, most in the mm to m size ranges, undergoing several collisions per orbit. Their collective behaviour generates a remarkable array of structure over many orders of magnitude, much of it not well…
How to obtain germanene with Dirac electrons preserved is still an open challenge. Here we report a sandwich-dehydrogenation approach, i.e., to fabricate germanene through dehydrogenating germanane in a sandwiched structure. The…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
We present a linear response calculation for twisted bilayer graphene. The calculation is performed for both the continuum and tight-binding models, with the aim of assessing the validity of the former. All qualitatively important features…
The spurious states found in numerical implementations of envelope function models for semiconductor heterostructures and nanostructures have been shown to be readily removed by employing a first-order difference scheme. This approach is…
We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
The ground state structural and electronic properties of germanene (the germanium analogue of graphene) are investigated using first-principles calculations. On structure optimization, the graphene-like honeycomb structure of germanene…
We present a microwave realization of finite tight-binding graphene-like structures. The structures are realized using discs with a high index of refraction. The discs are placed on a metallic surface while a second surface is adjusted atop…
Silicene, a new two-dimensional (2D) material has attracted intense research because of the ubiquitous use of silicon in modern technology. However, producing free-standing silicene has proved to be a huge challenge. Until now, silicene…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
Based on first-principles calculations of structure optimization, phonon modes and finite temperature molecular dynamics, we predict that silicon and germanium have stable, two-dimensional, low-buckled, honeycomb structures. Similar to…
The stability of germanene under biaxial tensile strain and the accompanying modifications of the electronic properties are studied by density functional theory. The phonon spectrum shows that up to $16\%$ strain the germanene lattice is…