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Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
Interface chemistry and defect formation in MoS2 thin films grown on single crystal substrates critically determine the electronic structure of MoS2 and thus can strongly modify material functionality relevant for many applications,…
SrTiO$_{3}$ is known to be an incipient ferroelectric. It is thought that ferroelectric stability in SrTiO$_{3}$ is suppressed by a delicate competition with quantum fluctuation and antiferrodistortion. The ferroelectric phase can, however,…
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated annealing. Ab initio thermodynamics identifies (101) and…
SrTiO$_3$ is a highly efficient photocatalyst for the overall water splitting reaction under UV irradiation. However, an atomic-level understanding of the active surface sites responsible for the oxidation and reduction reactions is still…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
SrVO3 thin films with a high figure of merit for applications as transparent conductors were crystallized from amorphous layers using solid phase epitaxy (SPE). Epitaxial SrVO3 films crystallized on SrTiO3 using SPE exhibit a room…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
We have studied the chemical and electronic properties of LaAlO3/SrVO3 ultrathin films by combining hard x-ray photoemission spectroscopy and transport measurements. We compare single SrVO3 (SVO) ultrathin films and SrVO3 buried below a…
First principles calculations reveal that adding a metallic overlayer on LaAlO3/SrTiO3(001) eliminates the electric field within the polar LaAlO3 film and thus suppresses the thickness-dependent insulator-to-metal transition observed in…
Oxide growth with semiconductor-like accuracy has led to atomically precise thin films and interfaces that exhibit a plethora of phases and functionalities not found in the oxide bulk material. This yielded spectacular discoveries such as…
The discovery of a two-dimensional (2D) electron gas at the (110)-oriented LaAlO3/SrTiO3 in- terface provided us with the opportunity to probe the effect of crystallographic orientation and the ensuing electronic reconstructions on…
Surface photovoltage (SPV) spectroscopy, which is a versatile method to analyze the energetic distribution of electronic defect states at surfaces and interfaces of wide-bandgap semiconductor (hetero-)structures, is applied to comparatively…
We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3, using a hybrid B3PW description of exchange and correlation. On the (001) surfaces, we consider…
In this study we investigate the structural and chemical changes of monatomic CoO$_2$ chains grown self-organized on the Ir(100) surface [P. Ferstl et al., PRL 117, 2016, 046101] and on Pt(100) under reducing and oxidizing conditions. By a…
A number of recent studies indicate that the charge conduction of the LaAlO$_3$/SrTiO$_3$ interface at low temperature is confined to filaments which are linked to structural domain walls in the SrTiO$_3$ with drastic consequences for…
Achieving robust ferromagnetism and high conductivity in atomically thin oxide materials is critical for advancing spintronic technologies. Here, we report the growth of a highly conductive and ferromagnetic single monolayer SrRuO3 having a…
The two-dimensional electron gas found at the surface of SrTiO$_3$ and related interfaces has attracted significant attention as a promising basis for oxide electronics. In order to utilize its full potential, the response of this 2DEG to…
We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…
Thin films of V2O3 have been grown on Au(111) and W(110). It is possible to prepare two different surface terminations: the first one is vanadium terminated whereas the second one exhibits additional oxygen atoms, forming vanadyl groups…