Related papers: Oxygen vacancy formation energies in Sr-doped comp…
We theoretically investigate defect formation energies in LaO$X$S$_2$ ($X=$Sb, Bi) using first-principles calculation. We find that the oxygen vacancy is relatively stable, where its formation energy is higher in $X=$ Sb than in $X=$ Bi. An…
Different dopants with their specific dopant concentration can be utilized to produce ferroelectric HfO$_2$ thin films. In this work it is explored for the example of Sr in a comprehensive first-principles study. Density functional…
Epitaxially grown SrTiO$_{3}$ (STO) thin films are material enablers for a number of critical energy-conversion and information-storage technologies like electrochemical electrode coatings, solid oxide fuel cells and random access memories.…
We report on the magnetic, resistive, and structural studies of perovskite La$_{1/3}$Sr$_{2/3}$CoO$_{3-\delta}$. By using the relation of synthesis temperature and oxygen partial pressure to oxygen stoichiometry obtained from…
Enhancing the transport of oxygen anions in the cathode while maintaining surface stability is essential for improving the performance of intermediate-temperature solid oxide fuel cells (IT-SOFCs). This study investigates a novel cathode…
Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the…
Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…
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 overpotentials, much research has focused on finding catalyst materials…
The crystal structures of the Sr1-xCaxRuO3 perovskites are investigated using both long range and local structural probes. High resolution synchrotron powder X-ray diffraction characterization at ambient temperature shows that the materials…
The development of efficient and stable intermediate-temperature solid oxide fuel cells (SOFCs) necessitates high-performance cathode materials that are cobalt-free, cost-effective, and compatible with proton-conducting electrolytes. While…
We evaluate the interplay between epitaxial strain and oxygen vacancy formation in the perovskite-structure oxide lanthanum aluminate, LaAlO$_3$. Using density functional theory within the GGA$+U$ approximation we calculate the dependence…
Perovskites are mixed oxides with the general formula ABO3. Many different compositions have been found to be possible and their number is growing rapidly due to their characteristics that make them ideal for various applications, such as…
By angle-resolved photoemission spectroscopy and polarization-dependent infrared reflectivity measurements the electronic and vibrational properties of low-dimensional perovskites Sr$_{1-y}$La$_y$NbO$_{3.5-x}$ were studied along different…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
Lead halide hybrid perovskites consist of an inorganic framework hosting a molecular cation located in the interstitial space. These compounds have been extensively studied as they have been identified as promising materials for…
Oxygen transport membranes (OTMs), enabling catalytic reaction and gas separation, support crucial chemical engineering processes and decarbonization technologies, but their applications are hindered by limited oxygen permeation fluxes and…
Single-phased La0.6Sr0.4Co1-yFeyO3-d (y = 0.2, 0.5, 0.8) nanorods exhibiting the rhombohedral perovskite-type phase were synthesized by a pore-wetting technique. We studied their chemical composition, crystal and electronic structures,…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
We demonstrate the tunability of oxygen content in pulsed laser deposition (PLD)-grown barium stannate (BaSn$O_3$, BSO) thin films by precisely controlling the background oxygen pressure over a broad range from 0.0004 mbar to 0.13 mbar. The…
The Fe^{4+}-containing cubic perovskite phase SrFeO_3-x is of interest both for its high-temperature, oxygen-conducting properties as a solid oxide fuel cell component, and at low temperatures, where it exhibits a plethora of helical…