Related papers: Oxygen adatoms at SrTiO3(001): A density-functiona…
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…
We report on a systematic study of the growth of epitaxial TiO2 films deposited by pulsed laser deposition on Ti-terminated (001) SrTiO3 single crystals. By using in-situ reflection high energy electron diffraction, low energy electron…
The mechanism responsible for the extraordinary interface conductivity of LaAlO$_{3}$ on SrTiO$_{3}$ and its insulator-metal transition remains controversial. Here, using density functional theory calculations, we establish a comprehensive…
A wealth of intriguing properties emerge in the seemingly simple system composed of the band insulators LaAlO3 and SrTiO3 such as a two-dimensional electron gas, superconductivity and magnetism. In this paper we review the current insight…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…
Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure…
The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…
Rare earth perovskite oxides constitute a wide family of materials presenting functional proper- ties strongly coupled to their crystalline structure. Here, we report on the experimental results on epitaxial PrVO3 deposited on SrTiO3 single…
Oxynitrides with the perovskite structure are promising candidates for photocatalysis under visible light due to their appropriate optical and electronic properties. Recently, layered perovskites have attracted attention for their improved…
The surfaces of perovskite oxides affect their functional properties, and while a bulk-truncated (1$\times$1) termination is generally assumed, its existence and stability is controversial. Here, such a surface is created by cleaving the…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density functional theory calculation and…
For generation of sustainable, clean and highly efficient energy, the electrocatalytic oxygen evolution reaction represents an attractive platform, thus inviting immense research activities in recent years. However, designing the catalyst…
Perovskite oxide interfaces have attracted tremendous research interest for their fundamental physics and promising all-oxide electronics applications. Here, based on first-principles calculations, we propose a novel surface La interstitial…
The relative importance of atomic defects and electron transfer in explaining conductivity at the crystalline LaAlO3/SrTiO3 interface has been a topic of debate. Metallic interfaces with similar electronic properties produced by amorphous…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…
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…
Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. Electrostatic surface effects are decomposed from the internal lattice…
The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and…