Related papers: Enhancing Perovskite Electrocatalysis through Stra…
In the present work, we investigate oxygen vacancies (V$_\mathrm{O}$) in Co$_3$O$_4$, both in the bulk phase and under liquid-phase ethylene glycol oxidation, by combining theoretical and experimental techniques. Density functional theory…
Bismuth (III) oxide (Bi2O3) has been highly studied as a photocatalyst for green hydrogen production due to its low band gap, yet its efficiency requires enhancement. This study synthesizes a defective and strained black Bi2O3 by severe…
Combining effective Hamiltonian and direct $ab$ $initio$ computation, we obtain the phase diagram of SnTiO$_{3}$ with respect to epitaxial strain and temperature, demonstrating the complex features of the phase diagram and providing insight…
Crystal growth experiments (micro-pulling down or Czochralski methods, respectively) and DTA/TG measurements with Fe2+ containing olivines (fayalite--forsterite solid solution) and with FeO (wustite) are performed. For both substances the…
First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO$_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed…
Using {\it ab initio} methods, we investigate the modification of the magnetic properties of the $m=2$ member of the strontium iridates Ruddlesden-Popper series Sr$_{m+1}$Ir$_{m}$O$_{3m+1}$, bilayer Sr$_3$Ir$_2$O$_7$, induced by epitaxial…
The ability to control the structure of a crystalline solid on ultrafast timescales bears enormous potential for information storage and manipulation or generating new functional states of matter [1]. In many materials where the ultrafast…
La-based perovskites are a versatile class of materials that are of interest for solid oxide fuel cells and electrocatalytic water splitting. During fabrication of composition spread materials libraries of La-Co-based oxide systems for the…
We report on the selective fabrication of high-quality Sr$_2$IrO$_4$ and SrIrO$_3$ epitaxial thin films from a single polycrystalline Sr$_2$IrO$_4$ target by pulsed laser deposition. Using a combination of X-ray diffraction and…
The superconducting properties of high-\tc\ materials are functions of carriers concentration, which is controlled by the concentration of defects including heterovalent cations, interstitial oxygen ions, and oxygen vacancies. Here we…
Two-dimensional (2D) transition-metal oxide perovskites greatly expand the field of available 2D multifunctional material systems. Here, based on density functional theory calculations, we predicted the presence of ferromagnetism orders…
Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction (OER) and hydrogen evolution…
Synthesizing metastable phase often opens new functions in materials but is a challenging topic. Thin film techniques have advantages to form materials which do not exist in nature since nonequilibrium processes are frequently utilized. In…
Vanadium oxides are strongly correlated materials which display metal-insulator transitions as well as various structural and magnetic properties that depend heavily on oxygen stoichiometry. Therefore, it is crucial to precisely control…
We use first-principles calculations based on density functional theory to investigate the interplay between oxygen vacancies, A-site cation size / tolerance factor, epitaxial strain, ferroelectricity and magnetism in the perovskite…
An interface between an oxide and an electrolyte gives rise to various processes as exemplified by electrostatic charge accumulation/depletion and electrochemical reactions such as intercalation/decalation under electric field. Here we…
Oxidation catalysis on reducible oxide-supported small metal clusters often involves lattice oxygen. In the present work, we trace the path of lattice oxygen from Fe3O4(001) onto small Pt clusters during the CO oxidation, aiming at…
The impact of epitaxial strain on the structural, electronic, and thermoelectric properties of p-type transparent Sr-doped LaCrO3 thin films has been investigated. For this purpose, high-quality fully strained La0.75Sr0.25CrO3 (LSCO)…