U. Aschauer

activity

20132023

most citedReaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101)

568 citations · 2.2k across the 37 of their papers we have counts for

collaborators

Showing cond-mat.mtrl-sciShow all

35 papers · 1 filter

cond-mat.mtrl-sci2023

Combined theoretical and experimental study of the Moiré dislocation network at the SrTiO $_{3}$ -(La,Sr)(Al,Ta)O $_{3}$ interface

Chiara Ricca, Elizabeth Skoropata, Marta D. Rossell +3

Recently a highly ordered Moiré dislocation lattice was identified at the interface between a \ce{SrTiO3} (STO) thin film and the (LaAlO $_{3}$ ) $_{0.3}$ (Sr $_{2}$ TaAlO $_{6}$ ) $_{0.7}$ (LSAT…

cond-mat.mtrl-sci2023★ 14 cited

Conversion of La $_{2}$ Ti $_{2}$ O $_{7}$ to LaTiO $_{2}$ N via Ammonolysis: An ab-initio Investigation

Chiara Ricca, Tristan Blandenier, Valérie Werner +3

Perovskite oxynitrides are, due to their reduced band gap compared to oxides, promising materials for photocatalytic applications. They are most commonly synthesized from {110} lay…

cond-mat.mtrl-sci2022★ 8 cited

Polygonal tessellations as predictive models of molecular monolayers

Krisztina Regős, Rémy Pawlak, Xing Wang +6

Molecular self-assembly plays a very important role in various aspects of technology as well as in biological systems. Governed by the covalent, hydrogen or van der Waals interacti…

cond-mat.mtrl-sci2022

Energy dissipation from confined states in nanoporous molecular networks

Philipp D Astolfo, Xing Wang, Xunshan Liu +8

Crystalline nanoporous molecular networks are assembled on the Ag(111) surface, where the pores confine electrons originating from the surface state of the metal. Depending on the…

cond-mat.mtrl-sci2022★ 3 cited

Photochemical Anisotropy and Direction-dependent Optical Absorption in Semiconductors

Chiara Ricca, Ulrich Aschauer

Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this anisotropy i…

cond-mat.mtrl-sci2021

Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO $_{3 - δ}$

Chiara Ricca, Ulrich Aschauer

Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Her…

cond-mat.mtrl-sci2021

Ferroelectricity promoted by cation/anion divacancies in SrMnO $_{3}$

Chiara Ricca, Danielle Berkowitz, Ulrich Aschauer

We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO $_{3}$ (SMO) thin films using density functional theory (DFT) calculations. This is motivat…

cond-mat.mtrl-sci2021

Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu $_{2}$ O

Chiara Ricca, Lisa Grad, Matthias Hengsberger +2

Cu $_{2}$ O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at th…

cond-mat.mtrl-sci2021★ 7 cited

Surface and interface effects in oxygen deficient SrMnO $_{3}$ thin films grown on SrTiO $_{3}$

Moloud Kaviani, Ulrich Aschauer

Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant…

cond-mat.mtrl-sci2020

Suitability of $β$ -Mn $_{2}$ V $_{2}$ O $_{7}$ / $β$ -Cu $_{2}$ V $_{2}$ O $_{7}$ solid solutions for photocatalytic water-splitting

Silviya Ninova, Michal Strach, Raffaella Buonsanti +1

The pyrovanadates $β$ -Mn $_{2}$ V $_{2}$ O $_{7}$ and $β$ -Cu $_{2}$ V $_{2}$ O $_{7}$ were previously investigated as photoanode materials for water splitting. Neither of them, however, was found to be…

cond-mat.mtrl-sci2020★ 15 cited

Local polarization in oxygen-deficient LaMnO $_{3}$ induced by charge localization in the Jahn-Teller distorted structure

Chiara Ricca, Nicolas Niederhauser, Ulrich Aschauer

The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show th…

cond-mat.mtrl-sci2020★ 4 cited

Self-consistent DFT+ $U$ + $V$ study of oxygen vacancies in SrTiO $_{3}$

Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2

Contradictory theoretical results for oxygen vacancies in SrTiO $_{3}$ (STO) were often related to the peculiar properties of STO, which is a $d^{0}$ transition metal oxide with mixed i…

cond-mat.mtrl-sci2019

Density functional theory study of the oxygen evolution activity on Sr $_{2}$ TaO $_{3}$ N surfaces

Maria Bouri, Ulrich Aschauer

Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotenti…

cond-mat.mtrl-sci2019

Nitrogen loss and oxygen evolution reaction activity of perovskite oxynitrides

Hassan Ouhbi, Ulrich Aschauer

Perovskite oxynitride photocatalysts were reported by experiment to evolve small amounts of N $_{2}$ due to the self-oxidation of nitrogen ions by photo-generated holes. The N $_{2}$ evo…

cond-mat.mtrl-sci2019

Water oxidation catalysis on reconstructed NaTaO $_{3}$ (001) surfaces

Hassan Ouhbi, Ulrich Aschauer

Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry…

cond-mat.mtrl-sci2019★ 1 cited

Band-gap engineering in AB(O $_{x}$ S $_{1 - x}$ ) $_{3}$ perovskite oxysulfides: A route to strongly polar materials for photocatalytic water splitting

Nathalie Vonrüti, Ulrich Aschauer

Polar heterogeneous photocatalysts were shown to lead to enhanced charge-carrier separation that results in superior activity for example for photocatalytic water splitting. Promis…

cond-mat.mtrl-sci2019★ 49 cited

LaTiOxNy thin film model systems for photocatalytic water splitting: physicochemical evolution of the solid-liquid interface and the role of the crystallographic orientation

Markus Pichler, Wenping Si, Fatima Haydous +10

The size of the band gap and the energy position of the band edges make several oxynitride semiconductors promising candidates for efficient hydrogen and oxygen production under so…

cond-mat.mtrl-sci2018★ 60 cited

Self-consistent site-dependent DFT+ $U$ study of stoichiometric and defective SrMnO $_{3}$

Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2

We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+ $U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linea…

cond-mat.mtrl-sci2018

Anion-order driven polar interfaces at LaTiO $_{2}$ N surfaces

Silviya Ninova, Ulrich Aschauer

Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represent…

cond-mat.mtrl-sci2018★ 3 cited

Strain-induced heteronuclear charge disproportionation in EuMnO $_{3}$

Ulrich Aschauer, Nathalie Vonrüti, Nicola A. Spaldin

Charge disproportionation transitions in complex oxides most commonly link high-temperature phases containing identical cations with the same oxidation state and crystallographic s…

cond-mat.mtrl-sci2018★ 15 cited

The role of metastability in enhancing water-oxidation activity

Nathalie Vonrüti, Ulrich Aschauer

While metastability enhanced water-oxidation activity was experimentally reported, the reason behind this effect is still unclear. We determine here, using density functional theor…

cond-mat.mtrl-sci2018★ 19 cited

Epitaxial Strain-Dependence of Band Gaps in Oxynitrides compared to Oxides

Nathalie Vonrüti, Ulrich Aschauer

Perovskite oxynitrides are a promising class of material for photocatalytic water-splitting due to their small band gaps and suitably aligned band edges. Recently, epitaxially stra…

cond-mat.mtrl-sci2018★ 31 cited

Water Oxidation Chemistry of Oxynitrides and Oxides: Comparing NaTaO $_{3}$ and SrTaO $_{2}$ N

Hassan Ouhbi, Ulrich Aschauer

The oxygen evolution reaction (OER) plays an important role in evaluating a photocatalyst and to understand its surface chemistry. In this work we present a comparative study of th…

cond-mat.mtrl-sci2018★ 31 cited

Ultrafast relaxation dynamics of the antiferrodistortive phase in Ca doped SrTiO3

M. Porer, M. Fechner, E. Bothschafter +19

The ultrafast dynamics of the octahedral rotation in Ca:SrTiO3 is studied by time resolved x-ray diffraction after photo excitation over the band gap. By monitoring the diffraction…

Combined theoretical and experimental study of the Moiré dislocation network at the SrTiO3​-(La,Sr)(Al,Ta)O3​ interface

Conversion of La2​Ti2​O7​ to LaTiO2​N via Ammonolysis: An ab-initio Investigation

Polygonal tessellations as predictive models of molecular monolayers

Energy dissipation from confined states in nanoporous molecular networks

Photochemical Anisotropy and Direction-dependent Optical Absorption in Semiconductors

Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO3−δ​

Ferroelectricity promoted by cation/anion divacancies in SrMnO3​

Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu2​O

Surface and interface effects in oxygen deficient SrMnO3​ thin films grown on SrTiO3​

Suitability of β-Mn2​V2​O7​/β-Cu2​V2​O7​ solid solutions for photocatalytic water-splitting

Local polarization in oxygen-deficient LaMnO3​ induced by charge localization in the Jahn-Teller distorted structure

Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3​

Density functional theory study of the oxygen evolution activity on Sr2​TaO3​N surfaces

Nitrogen loss and oxygen evolution reaction activity of perovskite oxynitrides

Water oxidation catalysis on reconstructed NaTaO3​ (001) surfaces

Band-gap engineering in AB(Ox​S1−x​)3​ perovskite oxysulfides: A route to strongly polar materials for photocatalytic water splitting

LaTiOxNy thin film model systems for photocatalytic water splitting: physicochemical evolution of the solid-liquid interface and the role of the crystallographic orientation

Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3​

Anion-order driven polar interfaces at LaTiO2​N surfaces

Strain-induced heteronuclear charge disproportionation in EuMnO3​

The role of metastability in enhancing water-oxidation activity

Epitaxial Strain-Dependence of Band Gaps in Oxynitrides compared to Oxides

Water Oxidation Chemistry of Oxynitrides and Oxides: Comparing NaTaO3​ and SrTaO2​N

Ultrafast relaxation dynamics of the antiferrodistortive phase in Ca doped SrTiO3

Combined theoretical and experimental study of the Moiré dislocation network at the SrTiO $_{3}$ -(La,Sr)(Al,Ta)O $_{3}$ interface

Conversion of La $_{2}$ Ti $_{2}$ O $_{7}$ to LaTiO $_{2}$ N via Ammonolysis: An ab-initio Investigation

Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO $_{3 - δ}$

Ferroelectricity promoted by cation/anion divacancies in SrMnO $_{3}$

Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu $_{2}$ O

Surface and interface effects in oxygen deficient SrMnO $_{3}$ thin films grown on SrTiO $_{3}$

Suitability of $β$ -Mn $_{2}$ V $_{2}$ O $_{7}$ / $β$ -Cu $_{2}$ V $_{2}$ O $_{7}$ solid solutions for photocatalytic water-splitting

Local polarization in oxygen-deficient LaMnO $_{3}$ induced by charge localization in the Jahn-Teller distorted structure

Self-consistent DFT+ $U$ + $V$ study of oxygen vacancies in SrTiO $_{3}$

Density functional theory study of the oxygen evolution activity on Sr $_{2}$ TaO $_{3}$ N surfaces

Water oxidation catalysis on reconstructed NaTaO $_{3}$ (001) surfaces

Band-gap engineering in AB(O $_{x}$ S $_{1 - x}$ ) $_{3}$ perovskite oxysulfides: A route to strongly polar materials for photocatalytic water splitting

Self-consistent site-dependent DFT+ $U$ study of stoichiometric and defective SrMnO $_{3}$

Anion-order driven polar interfaces at LaTiO $_{2}$ N surfaces

Strain-induced heteronuclear charge disproportionation in EuMnO $_{3}$

Water Oxidation Chemistry of Oxynitrides and Oxides: Comparing NaTaO $_{3}$ and SrTaO $_{2}$ N