Related papers: Te covered Si(001): a variable surface reconstruct…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
The topological properties of the bulk band structure of a three-dimensional topological insulator (TI) manifest themselves in the form of metallic surface states. In this paper, we propose a probe which directly couples to an exotic…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
Using a microscopic model of lattice vibrations in the STO(001) substrate, an additional 50 mev longitudinal optical (LO) interface mode is identified. The soft mode propagating mainly in the first TiO2 layer ("O chains") has stronger…
In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and…
Recent experimental studies have shown that well-annealed, unstrained Si(105) surfaces appear disordered and atomically rough when imaged using scanning tunnelling microscopy (STM). We construct new models for the Si(105) surface that are…
The universal building block which is an essential part of all atomic structures on (1 1 0) silicon and germanium surfaces and their vicinals is proposed from first-principles calculations and a comparison of results with available…
The topographic and electronic structure of cleaved SrTiO3(001) surfaces were studied, employing samples that either had or had not been coated with Ti on their outer surfaces prior to fracture. In both cases, SrO- and TiO2-terminated…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
The determining factor of the bulk properties of doped Si is the column rather than the row in the periodic table from which the dopants are drawn. It is unknown whether the basic properties of dopants at surfaces and interfaces, steadily…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
We present atomic scale images of a V_2O_3 (0001)-surface, which show that the surface is susceptible to reconstruction by dimerization of vanadium ions. The atomic order of the surface depends sensitively on the surface preparation.…
The Si(001) surface subjected to different treatments in ultrahigh vacuum molecular beam epitaxy chamber for SiO$_2$ film decomposition has been in situ investigated by reflected high energy electron diffraction (RHEED) and high resolution…
We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…
Thin Ge layers deposited on Si(105) form a stable single-domain film structure with large terraces and rebonded-step surface termination, thus realizing an extended and ordered Ge/Si planar hetero-junction. At the coverage of four Ge…
This report deals with the preparation of a clean Ta(110) surface, investigated by means of scanning tunneling microscopy/spectroscopy as well as by low-energy electron diffraction and Auger electron spectroscopy. The surface initially…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
Recently, unconventional materials (or obstructed atomic insulators) have attracted much attention owing to the unconventional feature of mismatch between Wannier centers and atomic positions. In this paper, we demonstrate that the trigonal…
The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also be viewed as ultrathin films, epitaxed on a substrate. Here,…
Silicon thin films for coverages ($\theta$) between 0.3 and 3 monolayers have been grown on rutile \ce{TiO2}(110)-(1x1) at room temperature and studied by x-ray and ultra-violet photoelectron spectroscopies, Auger electron spectroscopy, and…