Related papers: Reconstructions and faceting of H-covered Al(111)
Epitaxial SrTiO$_3$ (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si substrate with 1/2 monolayer (ML) Sr coverage and a (1 $\times$…
Boron (B) sheet has been intently studied and various candidates with vacancies have been proposed by theoretical investigations, including the possible growth on metal surface. However, a recent experiment (Science 350, 1513, 2015)…
A new model of metal viscoplasticity, which takes combined isotropic, kinematic, and distortional hardening into account, is presented. The basic modeling assumptions are illustrated using a new two-dimensional rheological analogy. This…
We report an experimental and theoretical analysis of the sqrt(3)x sqrt(3)-R30 and 2x2 reconstructions on the NiO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An…
Honeycomb structure has been frequently observed in two-dimensional (2D) materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized recently, which is the first case of 2D intermetallic compounds. Here, the dynamical…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
Electronic structure of the 3x3 ordered-phase of a silicon (Si) layer on Al(111) has been studied by angle resolved photoemission spectroscopy (ARPES) technique using synchrotron radiation and modeled by a trial atomic model. A closed Fermi…
Hex systems were recently introduced [A. P. Kels. Integrable systems on hexagonal lattices and consistency on polytopes with quadrilateral and hexagonal faces. 2022. arXiv:2205.02720 [math-ph]] as systems of equations defined on…
Dodecagonal oxide quasicrystals (OQCs) have so far been limited to a few elemental systems, with no general formation mechanism established. Here, we demonstrate a versatile approach to OQC formation via a host-atom-induced transformation…
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…
We use kinetic Monte Carlo simulations to understand growth- and etching-induced step bunching of 6H-SiC{0001} vicinal surfaces oriented towards [1-100] and [11-20]. By taking account of the different rates of surface diffusion on three…
We have used low-energy electron diffraction and microscopy to compare the growth of graphene on hydrogen-free Ge(111) and Ge(110) from an atomic carbon flux. Growth on Ge(110) leads to significantly better rotational alignment of graphene…
The growth of the $\sqrt{3} \times \sqrt{3}$ reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here by first-principles calculations…
A theoretical approach for the interpretation of reflectance spectra of opal photonic crystals with fcc structure and (111) surface orientation is presented. It is based on the calculation of photonic bands and density of states…
Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the \alpha-boron (111) surface. Novel reconstruction geometries were identified…
We model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in…
We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced…
The classical honeycomb conjecture asserts that any partition of the plane into regions of equal area has perimeter at least that of the regular hexagonal honeycomb tiling. Pappus discusses this problem in his preface to Book V. This paper…