568 citations · 2.2k across the 37 of their papers we have counts for
9 papers · 1 filter
Self-consistent site-dependent DFT+ study of stoichiometric and defective SrMnO
Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2
We propose a self-consistent site-dependent Hubbard approach for DFT+ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linea…
Anion-order driven polar interfaces at LaTiON 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…
Strain-induced heteronuclear charge disproportionation in EuMnO
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…
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…
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…
Water Oxidation Chemistry of Oxynitrides and Oxides: Comparing NaTaO and SrTaON
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…
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…
Reaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101)
Martin Setvin, Ulrich Aschauer, Philipp Scheiber +5
Oxygen (O2) adsorbed on metal oxides is important in catalytic oxidation reactions, chemical sensing, and photocatalysis. Strong adsorption requires transfer of negative charge fro…
(Sub)surface mobility of oxygen vacancies at the TiO anatase (101) surface
Philipp Scheiber, Martin Fidler, Olga Dulub +5
Anatase is a metastable polymorph of TiO. In contrast to the more widely-studied TiO rutile, O vacancies (V's) are not stable at the anatase (101) surface. Low-…