Related papers: Te covered Si(001): a variable surface reconstruct…
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered…
We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random,…
The structure of the $(\sqrt{5}\times\sqrt{5})R26.6^\circ$ reconstruction of LaAlO$_3$ (001) has been determined using transmission electron diffraction combined with direct methods. The structure is relatively simple, consisting of a…
Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…
The atomic and electronic structures of a graphene layer on top of the $(2\times2)$ reconstruction of the SiC (000$\bar{1}$) surface are studied from ab initio calculations. At variance with the (0001) face, no C bufferlayer is found here.…
This work presents the surface reconstructions and transport properties of the topological insulator PtLuSb grown on Al0.1In0.9Sb/GaAs (001). Two stable surface reconstructions, (1x3) and c(2x2), were observed on PtLuSb (001) surfaces.…
Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…
Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages…
We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from…
Normal incidence ion irradiation at elevated temperatures, when amorphization is prevented, induces novel nanoscale patterns of crystalline structures on elemental semiconductors by a reverse epitaxial growth mechanism: on Ge surfaces…
We report a combined experimental and computational study of the optical properties of individual silicon telluride (Si2Te3) nanoplates. The p-type semiconductor Si2Te3 has a unique layered crystal structure with hexagonal closed-packed Te…
The bandstructures of [110] and [001] Bi2Te3 nanowires are solved with the atomistic 20 band tight binding functionality of NEMO5. The theoretical results reveal: The popular assumption that all topological insulator wire surfaces are…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
The Ge(001)-(2 1 0 3)-Pb surface reconstruction with a lead coverage of 5/3 monolayer is on the borderline between the low-coverage covalently-bonded and high-coverage metallic lead overlayers. This gives rise to an unusual low-temperature…
One account of two-dimensional (2D) structural transformations in 2D ferroelectrics predicts an evolution from a structure with Pnm2$_1$ symmetry into a structure with square P4/nmm symmetry and is consistent with experimental evidence,…
We report an experimental and theoretical analysis of the root(3)xroot(3)-R30 and 2x2 reconstructions on the MgO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
A magnetic origin for the honeycomb reconstruction of metallic surfaces with three-fold symmetry like Pb/Ge (111) is proposed. Assuming that the groundstate is an antiferromagnetic insulator over the triangular lattice of adatom sites (Pb),…
Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…
We performed a combined study of the (001)-cleavage plane of lanthanum hexaboride (LaB$_\text{6}$) using scanning tunneling microscopy (STM) and density functional theory (DFT). Experimentally, we found a (2$\times$1) reconstructed surface…