Related papers: Evidence for 2-D pi-bonded Surface Reconstructions…
In this paper, using the same geometrical approach than for the (2R3x2R3) R30{\deg} structure (H. Jamgotchian et al., 2015, Journal of Physics. Condensed Matter 27 395002), for the (R13xR13)R13.9{\deg} type II structure, we propose an…
Recent theoretical studies of amorphous silicon [Y. Pan et al. Phys. Rev. Lett. 100 206403 (2008)] have revealed subtle but significant structural correlations in network topology: the tendency for short (long) bonds to be spatially…
Signatures of nodal line/point superconductivity have been observed in half-Heusler compounds, such as LnPtBi (Ln = Y, Lu). Topologically non-trivial band structures, as well as topological surface states, has also been confirmed by…
Highly confined "spoof" surface plasmon-like (SSP) modes are theoretically predicted to exist in a perforated metal film coated with a thin dielectric layer. Strong modes confinement results from the additional waveguiding by the layer.…
The atomic structure of self-assembled quasi-one-dimensional Gd chains on Si(111) has been investigated by low-energy electron diffraction and scanning tunneling microscopy. Based on comparison between Gd and Ca chains we show that this Gd…
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…
A polymorph of RuI$_3$ synthesized under high pressure was found to have a two-layered honeycomb structure. The resistivity of RuI$_3$ exhibits a semimetallic behavior, in contrast to insulating properties in $\alpha$-RuCl$_3$. In addition,…
It is a well-established fact that the physical properties of compounds follow their crystal symmetries. This has especially pronounced implications on emergent collective quantum states in materials. Specifically, the effect of crystal…
We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3 x 2) reconstruction of the beta-SiC(001) surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is unambiguously…
Transition-metal honeycomb compounds are capturing scientific attention due to their distinctive electronic configurations, underscored by the triangular-lattice spin-orbit coupling and competition between multiple interactions, paving the…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
The band structure of fully hydrogenated Si nanosheets and nanotubes are elucidated by the use of an empirical tight-binding model. The hydrogenated Si sheet is a semiconductor with indirect band gap of about 2.2 eV. The symmetries of the…
The Te-covered Si(111) surface has received recent interest as a template for the epitaxy of van der Waals (vdW) materials, e.g. Bi$_2$Te$_3$. Here, we report the formation of a Te buffer layer on Si(111)$-$(7$\times$7) by low-energy…
We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over the…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
Two-dimensional (2D) honeycomb photonic crystals with cylinders and connecting walls have the potential to have a large full band gap. In experiments, 2D photonic crystals do not have an infinite height, and therefore, we investigate the…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
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…
The tunneling spectra of high temperature superconductors on Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi-2212) reproducibly show a high bias structure in the form of a dip-hump at voltages higher than the gap voltage. Of central concern is…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…