Related papers: The electronic structure of amorphous silica: A nu…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
An investigation on the properties of electronic states of a tight-binding Hamiltonian on the Apollonian network is presented. This structure, which is defined based on the Apollonian packing problem, has been explored both as a complex…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…
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…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
Two-dimensional electron systems found at the interface of SrTiO3-based oxide heterostructures often display anisotropic electric transport whose origin is currently under debate. To characterize transport along specific crystallographic…
We have calculated electronic and optical properties of Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures by a semiempirical $sp^{3}s^{*}$ tight-binding method. Tight-binding parameters and band bowing of BeSe$_{0.41}$Te$_{0.59}$ are considered…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
The correlation between electronic and crystal structures of 1T-TiSe2 in the charge density wave (CDW) state is studied by x-ray diffraction. Three families of reflections are used to probe atomic displacements and the orbital asymmetry in…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
Large fluctuations of conductivity with time are observed in a low-mobility two-dimensional electron system in silicon at low electron densities $n_s$ and temperatures. A dramatic increase of the noise power ($\propto 1/f^{\alpha}$) as…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…