Related papers: Crossover between Silicene and Ultra-Thin Si Atomi…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
First-principles electronic-structure methods are used to study a structural model for Ag/Si(111)3x1 recently proposed on the basis of transmission electron diffraction data. The fully relaxed geometry for this model is far more…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
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…
Peritectic melting of Ti--Ag has been shown experimentally to form bicontinuous structures, but the mechanism remains unclear. Here we use phase-field simulations to show that these structures arise from a morphological instability of…
We report the growth of Si nanostructures, either as thin films or nanoparticles, on graphene substrates. The Si nanostructures are shown to be single crystalline, air stable and oxidation resistive, as indicated by the observation of a…
The low-energy electronic structure, including the Fermi surface topology, of the itinerant metamagnet Sr$_{4}$Ru$_{3}$O$_{10}$ is investigated for the first time by synchrotron-based angle-resolved photoemission. Well-defined quasiparticle…
The electron reflection amplitude $R$ at stacking-fault (SF) induced fractional steps is determined for Ag(111) surface states using a low temperature scanning tunneling microscope. Unexpectedly, $R$ remains as high as $0.6 \sim 0.8$ as…
MnSi has been extensively studied for five decades, nonetheless detailed information on the Fermi surface (FS) symmetry is still lacking. This missed information prevented from a comprehensive understanding the nature of the magnetic…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
Phosphorus pentamer (cyclo-P5-) ions are unstable in nature but can be synthesized at the Ag(111) surface. Unlike monolayer black phosphorous, little is known about their electronic properties when in contact with metal electrodes, although…
Using advanced dynamical mean-field theory on a realistic level we study the normal-state correlated electronic structure of the high-pressure superconductor La$_3$Ni$_2$O$_7$ and compare the features of the conventional bilayer (2222)…
The method of software analysis of high-resolution TEM images using the peak pairs algorithm in combination with Raman spectroscopy was employed to study lattice deformations in Ge/Si(001) structures with low-temperature Ge quantum dots. It…
We propose a powerful method of controlling interaction between silicene and a substrate utilizing quantum size effect, which allows to grow silicene with tailored electronic properties. As an example we consider silicene on ultrathin…
Ag(111) films were deposited at room temperature onto H-passivated Si(111)-(1x1) substrates, and subsequently annealed at 300 C. An abrupt non-reactive Ag/Si interface is formed, and very uniform non-strained Ag(111) films of 6-12…
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the adatom interchange reaction on the Sn- and Pb-covered Ge(111)-(2x8) and the Sb-covered Si(111)-(7x7) surfaces with and…
Ultrathin CrSBr flakes are exfoliated \emph{in situ} on Au(111) and Ag(111) and their electronic structure is studied by angle-resolved photoemission spectroscopy. The thin flakes' electronic properties are drastically different from those…