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A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show that the interplay of interlayer charge imbalance and…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As,P)O (R=La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe2As2, and Fe1+x(Te-Se) systems. On cooling from room temperature all…
In this paper we study the possible relation between the electronic and magnetic structure of the TiO2/LaAlO3 interface and the unexpected magnetism found in undoped TiO2 films grown on LaAlO$_3$. We concentrate on the role played by…
Solar thermochemical water splitting enables hydrogen production by cycling metal oxides between reduced and oxidized states, typically through an oxygen vacancy mechanism. However, recent experimental work suggests that cation vacancies…
We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface…
The results of a comprehensive and systematic ab-initio based ground-state search for the structural arrangement of oxygen vacancies in rutile phase TiO$_2$ provide new insights into their memristive properties. We find that O vacancies…
First principles calculations of the O surfaces of Co-ZnO show that substitutional Co ions develop large magnetic moments which long-range coupling depends on their mutual distance. The local spin polarization induced at the O atoms is…
Neutron and x-ray powder and single crystal synchrotron diffraction of CsyFe2-xSe2 show the presence of superstructure reflections with propagation vector k=[2/5, 1/5, 1] with respect to the average crystal structure I4/mmm (a = 4, c =…
Superconducting thin films of niobium have been extensively employed in transmon qubit architectures. Although these architectures have demonstrated remarkable improvements in recent years, further improvements in performance through…
Static strain in complex oxide heterostructures has been extensively used to engineer electronic and magnetic properties at equilibrium. In the same spirit, deformations of the crystal lattice with light may be used to achieve functional…
We use first-principles calculations to investigate the adsorption and incorporation of non-metal impurities (N, C) at the anatase TiO$_2$(001)-(1$\times$4) reconstructed surface. We analyze in detail the influence of the surface structure…
We present detailed ab initio study of structural and magnetic stability of a Fe-monolayer on the fcc(001) surface of iridium. The Fe-monolayer has a strong tendency to order antiferromagnetically for the true relaxed geometry. On the…
We present here an investigation of the magnetic ordering in the Mott insulating oxyselenide materials Ln2O2Fe2OSe2 (Ln = Ce, Nd). Neutron powder diffraction data are consistent with a non-collinear multi-k ordering on the iron sublattice…
Using oxide substrates for functional ceramic thin film deposition beyond their usual application as chemical inert, lattice-matched support for the films represents a novel concept in ceramic thin film research. The substrates are applied…
We demonstrate the microscopic role of oxygen vacancies spatially confined within nanometer inter-spacing (about 1 nm) in BiFeO3, using resonant soft X-ray scattering techniques and soft X-ray spectroscopy measurements. Such vacancy…
Exchange bias effects linked to surface spin freezing (SSF) are commonly found in iron oxide nanoparticles, while signatures of SSF in low-field temperature-dependent magnetization curves have been much less frequently reported. Here, we…
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…
The impact of oxygen deficiency on physical properties of Na2/3CoO2-x has been investigated. From the combined thermogravimetric, magnetic susceptibility and synchrotron X-ray Laue diffraction studies, it is demonstrated that Na2/3CoO2…
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…