Related papers: Enhancing Perovskite Electrocatalysis through Stra…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
Oxygen-defect control has long been considered an influential tuning knob for producing various property responses in complex oxide films. In addition to physical property changes, modification to the lattice structure, specifically lattice…
Elemental defects in transition metal oxides is an important and intriguing subject that result in modifications in variety of physical properties including atomic and electronic structure, optical and magnetic properties. Understanding the…
Oxygen stoichiometry is one of the most important elements in determining the physical properties of transition metal oxides (TMOs). A small fractional change in the oxygen content, resulting in the variation of valence state of the…
Epitaxial strain imposed in complex oxide thin films by heteroepitaxy is recognized as a powerful tool for identifying new properties and exploring the vast potential of materials performance. A particular example is LaCoO3, a zero spin,…
Oxygen loss is one of the common defect types in perovskite oxides whose formation can be caused by a low oxygen background pressure during growth or by straining the thin film. Crystalline BaBiO3-{\delta} thin films are grown by molecular…
Orientation control of oxygen vacancy channel (OVC) is a highly desirable for tailoring oxygen diffusion as it serves fast transport channel in ion conductors, which is widespread exploited in solid-state fuel cells, catalysts, and…
Oxygen vacancy formation energy is an important quantity for enabling fast oxygen diffusion and oxygen catalysis in technologies like solid oxide fuel cells. Both previous literature in various systems and our calculations in LaMnO3,…
Photocatalytic materials are pivotal for the implementation of disruptive clean energy applications such as conversion of H$_{2}$O and CO$_{2}$ into fuels and chemicals driven by solar energy. However, efficient and cost-effective materials…
La1-xSrxCo0.25Fe0.75O3-delta is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challenging problem. One of the key properties is concentration of…
Epitaxial strain provides important pathways to control the magnetic and electronic states in transition metal oxides. However, the large strain is usually accompanied by a strong reduction of the oxygen vacancy formation energy, which…
Epitaxial strain is a powerful means to engineer emergent phenomena in thin films and heterostructures. Here, we demonstrate that KTaO3, a cubic perovskite in bulk form, can be epitaxially strained into a highly tunable ferroelectric. KTaO3…
Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. Strain is often…
Transition-metal oxides with an ABO$_3$ perovskite structure exhibit strongly entangled structural and electronic degrees of freedom and thus, one expects to unveil exotic phases and properties by acting on the lattice through various…
SrTiO$_3$ thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of perovskite films. The basic phenomena revealed will apply to a variety of important structural…
Photocatalytic CO2 conversion is a clean technology to deal with CO2 emissions, and titanium oxide (TiO2) polymorphs are the most investigated photocatalysts for such an application. In this study, black TiO2 brookite is produced by a…
Oxygen packaging in transition metal oxides determines the metal-oxygen hybridization and electronic occupation at metal orbitals. Strontium vanadate (SrVO$_3$), having a single electron in a $3d$ orbital, is thought to be the simplest…
Transition metal oxides have been extensively studied and utilized as efficient catalysts. However, the strongly correlated behavior which often results in intriguing emergent phenomena in these materials has been mostly overlooked in…
For generation of sustainable, clean and highly efficient energy, the electrocatalytic oxygen evolution reaction represents an attractive platform, thus inviting immense research activities in recent years. However, designing the catalyst…
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…