Related papers: Does a pristine, unreconstructed SrTiO$_3$(001) su…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
We report the evolution of the electronic structure at the surface of the layered perovskite Sr$_2$RuO$_4$ under large in-plane uniaxial compression, leading to anisotropic $B_{1g}$ strains of…
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify…
We report on the preparation and characterization of epitaxial thin films of the double-perovskite Sr$_2$CrWO$_6$ by Pulsed Laser Deposition (PLD). On substrates with low lattice mismatch like SrTiO$_3$, epitaxial Sr$_2$CrWO$_6$ films with…
We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a superlattice and use first-principles calculations to investigate its basic properties. Our computational analysis shows that the structure, which consists of repeated…
Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of structural phase transitions. We show that the combination of…
We investigated with synchrotron x-ray diffraction and reflectometry the formation of structural domains in the near-surface region of single crystalline SrTiO3 (001) substrates with Y0.6Pr0.4Ba2Cu3O7 / La2/3Ca1/3MnO3 superlattices grown on…
High purity polycrystalline Na0.5La0.5RuO3 was synthesized by a solid state method, and its properties were studied by magnetic susceptibility, heat capacity and resistivity measurements. We find it to be a tetragonal perovskite, in…
The recent observation of superconductivity in Nd$_{0.8}$Sr$_{0.2}$NiO$_{2}$ calls for further investigation and optimization of the synthesis of this metastable infinite-layer nickelate structure. Here, we present our current understanding…
We address the fundamental issue of growth of perovskite ultra-thin films under the condition of a strong polar mismatch at the heterointerface exemplified by the growth of a correlated metal LaNiO$_3$ on the band insulator SrTiO$_3$ along…
Bismuth Selenide (Bi2Se3) is a topological insulator with a two-dimensional layered structure that enables clean and well-ordered surfaces to be prepared by cleaving. Although some studies have demonstrated that the cleaved surface is…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…
Roughness of i-AlPdMn cleaved surfaces are presently analysed. From the atomic scale to 2-3 nm, they are shown to exhibit scaling properties hiding the cluster (0.45 nm) aperiodic structure. These properties are quantitatively similar to…
The atomic surface and interface structure of bare and metal-coated ZnO(0001) Zn-polar wafers were investigated via surface x-ray diffraction. All bare samples showed the presence of a (1x1) overlayer of oxygen atoms located at the on-top…
CsSnI$_3$ is widely studied as an environmentally friendly Pb-free perovskite material for optoelectronic device applications. To further improve material and device performance, it is important to understand the surface structures of…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…
Perovskites like LaAlO3, (or SrTiO3) undergo displacive structural phase transitions from a cubic crystal to a trigonal (or tertagonal) structure. For many years, the critical exponents in both these types of transitions have been fitted to…