Related papers: Oxygen adatoms at SrTiO3(001): A density-functiona…

Gadolinium-doped strontium titanate is a typical perovskite structure material which has been studied due their thermomechanical, termoelectrical and electrochemical properties. In this study, local and electronic structure of Sr1-xGdxTiO3…

Ferromagnetism and superconductivity are in most cases adverse. However, recent experiments reveal that they coexist at interfaces of LaAlO3 and SrTiO3. We analyze the magnetic state within density functional theory and provide evidence…

The question whether excess electrons in SrTiO3 form free or trapped carriers is a crucial aspect for the electronic properties of this important material. This fundamental ambiguity prevents a consistent interpretation of the puzzling…

Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO$_3$-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy…

A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol ($CH_{3}SH$) on the Au(111) surface has been resolved using density functional theory. For the first time, dimerization of methanethiol adsorbates on…

A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…

By using first-principles approach, the interaction of CO${_2}$ with (001) surfaces of six cubic ABO${_3}$ perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO${_2}$ adsorption results in the formation of highly…

Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…

TbMnO$_{3}$ films have been grown under compressive strain on (001)-oriented SrTiO$_{3}$ crystals. They have an orthorhombic structure and display the (001) orientation. With increasing thickness, the structure evolves from a more symmetric…

Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…

Oxygen transport membranes (OTMs), enabling catalytic reaction and gas separation, support crucial chemical engineering processes and decarbonization technologies, but their applications are hindered by limited oxygen permeation fluxes and…

The interfacial structure of SrZr$_{x}$Ti$_{1-x}$O$_3$ films grown on semiconducting Ge substrates are investigated by synchrotron X-ray diffraction and first-principles density functional theory. By systematically tuning Zr content x, the…

Transition metal oxide hetero-structure has great potential for multifunctional devices. However, the degraded physical properties at interface, known as dead-layer behavior, present a main obstacle for device applications. Here we present…

The 5$d$ series semimetallic Dirac nodal-line perovskite SrIrO$_3$ presents a promising system to study the interplay between spin-orbit coupling and electron-electron interactions in the epitaxial thin film geometry. The competition…

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 present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…

Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…

Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…

The Fe^{4+}-containing cubic perovskite phase SrFeO_3-x is of interest both for its high-temperature, oxygen-conducting properties as a solid oxide fuel cell component, and at low temperatures, where it exhibits a plethora of helical…

Interfaces between (110) and (111)SrTiO3 (STO) single crystalline substrates and amorphous oxide layers, LaAlO3 (a-LAO), Y:ZrO2 (a-YSZ), and SrTiO3 (a-STO) become conducting above a critical thickness tc. Here we show that tc for a-LAO is…