Related papers: Silicane and germanane: tight-binding and first-pr…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
Magneto-hydrodynamics is one of the foremost models in plasma physics with applications in inertial confinement fusion, astrophysics and elsewhere. Advanced numerical methods are needed to get an insight into the complex physical phenomena.…
Spintronics involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. The fascinating spin-resolved properties of graphene motivate numerous researchers into the studies of spintronics in…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
This paper provides the first rigorous derivation of a binary-ternary Boltzmann equation describing the kinetic properties of a dense hard-spheres gas, where particles undergo either binary or ternary instantaneous interactions, while…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
Germanosilicide thin films are quite different from silicides and germanides. The germanium composition is not homogeneous, grains have a different shape, and the substrate is generally strained. This affects grain boundary grooving and…
Dirac materials, starting with graphene, have drawn tremendous research interest in the past decade. Instead of focusing on the $p_z$ orbital as in graphene, we move a step further and study orbital-active Dirac materials, where the orbital…
We present a comprehensive first-principles study of twisted bilayer graphene (tBLG) for a wide range of twist angles, with a focus on structural and electronic properties. By employing density functional theory (DFT) with an optimized…
The mechanical properties of a disordered heterogeneous medium depend, in general, on a complex interplay between multiple length scales. Connecting local interactions to macroscopic observables, such as stiffness or fracture, is thus…
Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boron nitride(BN) sheet is investigated by using the first principle method. The most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…
The onset of structural arrest and glass formation in a concentrated suspension of silica nanoparticles in a water-lutidine binary mixture near its consolute point is studied by exploiting the near-critical fluid degrees of freedom to…
The simplest tight-binding model is used to study lattice effects on two properties of doped graphene: i) magnetic orbital susceptibility and ii) regular Friedel oscillations, both suppressed in the usual Dirac cone approximation. i) An…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
Constitutive equations are proposed for dense materials, based on the identification of two types of free-volume activated rearrangements associated to shear and compaction. Two situations are studied: the case of an amorphous solid in a…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…