Related papers: Stability and structure of atomic chains on Si(111…
Stability and charge states of vacancy in Si$_{29}$ and Si$_{38}$ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure…
Lattice-matched heterovalent alloys and superlattices have some unique physical properties. For example, their band gap can change by a large amount without significant change in their lattice constants, thus they have great potential for…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
The energetic stability and electronic properties of hydrogenated silicon carbide nanowires (SiCNWs) with zinc blende (3C) and wurtzite (2H) structures are investigated using first-principles calculations within density functional theory…
An ideal one-dimensional electronic system is formed along atomic chains on Au-decorated vicinal silicon surfaces but the nature of its low temperature phases has been puzzled for last two decades. Here, we unambiguously identify the low…
Trapped singly-charged ions can crystallize as a result of laser cooling. The emerging structure depends on the number of particles and on the geometry of the trapping potential. In linear multipole radiofrequency traps, the geometry of the…
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…
We show that the self-assembly of a diverse collection of building blocks can be understood within a common physical framework. These building blocks, which form periodic honeycomb networks and nonperiodic variants thereof, range in size…
The solution to the long standing problem of the cohesion of organic chain compounds is proposed. We consider the tight-binding dielectric matrix with two electronic bands per chain, determine the corresponding hybridized collective modes,…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
We report the crystal structures and superconductivity (SC) of LaPt$_{x}$Si$_{2-x}$ ($0.5 \leq x \leq 1.0$) that are solid solutions of LaSi$_{2}$ and LaPtSi with centrosymmetric tetragonal ($I4_{1}/amd$, $D_{4h}^{19}$, \#141) and…
The formation of atomic wires via pseudomorphic step-edge decoration on vicinal silicon surfaces has been analyzed for Ga on the Si(112) surface using Scanning Tunneling Microscopy and Density Functional Theory calculations. Based on a…
We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
We explore elemental Si, Ge and Sn free-standing slabs in diamond, clathrate and other competing structures and evaluate their stability by comparing Kohn-Sham total energies at the same atoms/area coverage $\rho$. We find that within 3-6…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
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…
The atomic structure of well-ordered single steps on the Si(111)-\sqrt{3}\times\sqrt{3}-Sn surface and the dynamics of Sn adatoms in the vicinity of these steps was studied. The work was performed using low-temperature scanning tunneling…
The zig-zag Nitrogen (N) chain similar to the Ch-N structure has long been considered a potential high energy density structure. However, all previously predicted zig-zag N chain structures similar to Ch-N exhibit imaginary frequencies in…
We study the linear stability of a circular orbit in a two-electron atom, with the inclusion of retardation and self-interaction effects. We calculate all the eigenvalues of the linear stability of the circular orbit, expanded up to third…