Related papers: Atomic Structure of Polar Surface in SrTiO3
We study the low temperature conductivity of the electron accumulation layer induced by the very strong electric field at the surface of $\text{SrTiO}_3$ sample. Due to the strongly nonlinear lattice dielectric response, the…
In condensed matter physics the quasi two-dimensional electron gas at the interface of two different insulators, polar LaAlO3 on non-polar SrTiO3 (LaAlO3/SrTiO3) is a spectacular and surprising observation. This phenomenon is LaAlO3 film…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…
At a given temperature, clean and adatom covered silicon surfaces usually exhibit well-defined reconstruction patterns. Our finite temperature ab-initio molecular dynamics calculations show that the tellurium covered Si(001) surface is an…
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,…
We performed high-resolution spin- and angle-resolved photoemission spectroscopy studies of the electronic structure and the spin texture on the surface of Bi$_2$Se$_3$, a model topological insulator. By tuning the photon energy, we found…
Recently various topological polar structures have been discovered in oxide thin films. Despite the increasing evidence of their switchability under electrical and/or mechanical fields, the dynamic property of isolated ones, which is…
The heterostructure consisting of the Mott insulator LaVO$_3$ and the band insulator SrTiO$_3$ is considered a promising candidate for future photovoltaic applications. Not only does the (direct) excitation gap of LaVO$_3$ match well the…
The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…
Atomically resolved scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS) are used to gain atomic-scale insights into the heteroepitaxy of lanthanum-strontium manganite (LSMO, La$_{1-x}$Sr$_x$MnO$_{3-{\delta}}$, $x$…
The surface structure of SrTiO3(001) thin films homoepitaxially grown by PLD in step-flow mode was characterized using low temperature STM. It was found that one-dimensional (1D) TiOx-based nanostructures were formed on the thin film…
Nickel vapor-deposited on the SrTiO$_3$(110) surface was studied using scanning tunneling microscopy, photoemission spectroscopy (PES), and density functional theory calculations. This surface forms a (4 $\times$ 1) reconstruction, composed…
First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…
We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Epitaxial strain, layer confinement and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties in complex metal oxides. Nickelate heterostructures, based on…