相关论文: Tight binding studies of strained Ge/Si(001) growt…
Experimental observations of heteroepitaxial growth of Ge on Si(001) show a (2xn) reconstruction for sub-monolayer coverages, with dimer rows crossed by missing-dimer trenches. We present first-principles density-functional calculations…
We present a theoretical study of Ge-core/Si-shell nanocrystals in a wide bandgap matrix and compare the results with experimental data obtained from the samples prepared by co-sputtering. The empirical tight-binding technique allows us to…
Ge/Si(001) multilayer heterostructures containing arrays of low-temperature self-assembled Ge quantum dots and very thin Si$_x$Ge$_{1-x}$ layers of varying composition and complex geometry have been studied using Raman spectroscopy and…
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…
We report atomic scale studies of the effect of applied strain and hydrogen environment on the reconstructions of the (105) Si and Ge surfaces. Surface energy calculations for monohydride-terminated (001) and (105) reconstructions reveal…
The results of STM and RHEED studies of a thin Ge film grown on the Si/Si(001) epitaxial layers with different surface relief are presented. Process of the partial stress relaxation was accompanied by changes in the surface structure of the…
We have performed first principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad…
The nucleation of graphene on Ni surface, as well as on the step, is studied using a tight binding method of SCC-DFTB. The result demonstrates that the fcc configuration has the lowest total energy and thus is the most stable one compared…
Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3x3, 5x5,…
CdSe nanoplatelets show perfectly quantized thicknesses of few monolayers. They present a situation of extreme, yet well defined quantum confinement. Due to large dielectric contrast between the semiconductor and its ligand environment,…
In the empirical tight-binding approach we study the electronic states in spherical SiGe nanocrystals embedded in SiO2 matrix. The energy and valley structure is obtained as a function of Ge composition and nanocrystal size. The…
We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tight-binding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the…
We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very…
Experimental advances in the fabrication and characterization of few-layer materials stacked at a relative twist of small angle have recently shown the emergence of flat energy bands. As a consequence electron interactions become relevant,…
Spontaneous formation of grains has been observed for the MnAs layer grown by means of MBE on the GaN(0001)-(1x1) surface. Electronic structure of the system was investigated in situ by resonant photoemission spectroscopy. Density of the…
We explore the morphological stability during the growth of strained multilayer structures in a dynamical model which describes the coupling of elastic fields, wetting effect, and deposition process. We quantitatively show the significant…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
This paper investigates strain effects on the electronic and optical properties of monolayer GaSe using first-principles calculations. The deformation significantly alters energy dispersion, band gap, and the band edge states of GaSe. The…
Theoretical methods are developed to understand the effect of non-uniform grids on Flux Reconstruction (FR) in multi-dimensions. The analysis reveals that the same effect of expanding and contracting grids is seen in two dimensions as in…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…