Related papers: Oxygen adatoms at SrTiO3(001): A density-functiona…
The evolution of the atomic structure of LaAlO3 grown on SrTiO3 was investigated using surface x-ray diffraction in conjunction with model-independent, phase-retrieval algorithms between two and five monolayers film thickness. A…
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…
Stoichiometric, epitaxial LaCrO3 films have been grown on TiO2-terminated SrTiO3(001) substrates by molecular beam epitaxy using O2 as the oxidant. Film growth occurred in a layer-by-layer fashion, giving rise to structurally excellent…
Understanding and manipulating properties emerging at a surface or an interface require a thorough knowledge of structure-property relationships. We report a study of a prototype oxide system, La2/3Sr1/3MnO3 grown on SrTiO3(001), by…
Organic adlayers on inorganic substrates often contain adatoms, which can be incorporated within the adsorbed molecular species, forming two-dimensional metal-organic frameworks at the substrate surface. The interplay between native adatoms…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
Atomically engineered oxide multilayers and superlattices display unique properties responsive to the electronic and atomic structures of the interfaces. We have followed the growth of ferroelectric BaTiO3 on SrRuO3 electrode with in situ…
The (001)SrTiO3 crystal surface can be engineered to display a self-organized pattern of well-separated and nearly pure single-terminated SrO and TiO2 regions by high temperature annealing in oxidizing atmosphere. By using surface sensitive…
We have investigated electronic and magnetic properties of ultrathin SrRuO$_{3}$ (SRO) film grown on (111) SrTiO$_{3}$ substrate using the {\it ab initio} electronic structure calculations. Ru-terminated SRO (111) film suffers from strong…
Recently the oxygen-reconstructed tantalum surface Ta(001)-p(3$\times$3)-O has experienced considerable attention due its use as a potential platform for Majorana physics in adatom chains. Experimental studies using scanning tunneling…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
The crystallographic orientation of SrIrO3 surfaces is decisive for the occurrence of topological surface states. We show from DFT computations that (001) and (110) free surfaces have comparable energies, and, correspondingly, we…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
Ion transport in solid-state devices is of great interest for current and future energy and information technologies. A superior enhancement of several orders of magnitude of the oxygen diffusivity has been recently reported for grain…
The phenomenon of oxygen incorporation induced superconductivity in iron telluride (Fe1+yTe, with antiferromagnetic (AFM) orders) is intriguing and quite different from the case of FeSe. Until now, the microscopic origin of the induced…
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO$_3$. Based on nudged elastic band calculations we predict that the energy barrier for…
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface,…