Related papers: Strain controlled oxygen vacancy formation and ord…
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,…
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…
Biaxial strain in coherent epitaxial thin films can have a pronounced effect on the point defect profile in the film material. Detailed fundamental knowledge of the interaction of strain with point defects is crucial in understanding the…
We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide…
Understanding the diffusion of oxygen vacancies in oxides under different external stimuli is crucial for the design of ion-based electronic devices, improve catalytic performance, etc. In this manuscript, using an external electric field…
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…
Since oxide materials like Sr$_2$FeMoO$_6$ are usually applied as thin films, we studied the effect of biaxial strain, resulting from the substrate, on the electronic and magnetic properties and, in particular, on the formation energy of…
With recent advances in strain engineering and its widespread applications, it is becoming increasingly important to understand the effect of biaxial strain on the most common structural phase of perovskites -- the orthorhombic $Pnma$…
We use first-principles methods to investigate the effects of collective lattice excitations on the formation of oxygen vacancies in perovskite thin films. We find that phonons play a crucial role on the strain-mediated control of defect…
The ability to manipulate oxygen anion defects rather than metal cations in complex oxides can facilitate creating new functionalities critical for emerging energy and device technologies. However, the difficulty in activating oxygen at…
We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar…
The interrelation between the epitaxial strain and oxygen deficiency in La0.7Ca0.3MnO3-{\delta} thin films was studied in terms of structural and functional properties. The films with a thickness of 1000{\AA} were prepared using a PLD…
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.…
Epitaxial strain is a proven route to enhancing the properties of complex oxides, however, the details of how the atomic structure accommodates strain are poorly understood due to the difficulty of measuring the oxygen positions in thin…
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…
Reversible topotactic transitions between oxygen-vacancy-ordered structures in transition metal oxides provide a promising strategy for active manipulation of material properties. While transformations between various oxygen-deficient…
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…
Oxygen vacancies in transition metal oxides facilitate catalysis critical for energy storage and generation. However, it has proven elusive to promote vacancies at the lower temperatures required for operation in devices such as metal-air…
Present study reveals that the free energy landscape of the La5/8-yPryCa3/8MnO3 (LPCMO) system could be modified by elastic strain interaction in the epitaxial thin films. Epitaxial LPCMO thin films of various thicknesses are grown on…
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…