Related papers: Quantifying octahedral rotations in strained perov…
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…
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,…
Rare earth perovskite oxides constitute a wide family of materials presenting functional proper- ties strongly coupled to their crystalline structure. Here, we report on the experimental results on epitaxial PrVO3 deposited on SrTiO3 single…
The epitaxial growth of complex oxide thin films provide three avenues to generate unique properties: the ability to influence the 3-dimensional structure of the film, the presence of a surface, and the generation of an interface. In all…
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 $Pnma$…
Transition-metal heterostructures offer the fascinating possibility of controlling orbital degrees of freedom via strain. Here, we investigate theoretically the degree of orbital polarization that can be induced by epitaxial strain in…
The binary ruthenate, RuO$_2$, has been the subject of intense interest due to its itinerant antiferromagnetism and strain-induced superconductivity. The strain mechanism and its effect on the microscopic electronic states leading to the…
Crystal and domain structures of tensile-strained BiFeO3 films grown on orthorhombic (110)o PrScO3 substrates were investigated. All films possess a MB-type monoclinic structure with 109o stripe domains oriented along the [\=i10]o…
Strain effects on epitaxial thin films of LaNiO3 grown on different single crystalline substrates are studied by Raman scattering and first-principles simulation. New Raman modes, not present in bulk or fully-relaxed films, appear under…
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…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences - epitaxial tensile strain…
The influence of oxygen stoichiometry on the uranium local environment is explored in epitaxial single crystal uranium oxide thin films grown by DC magnetron sputtering. Through post-growth annealing, the stoichiometry of as-grown UO$_{2}$…
The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Density Functional The- ory (DFT) plus the Hubbard approach…
We analyze X-ray diffraction data used to extract cell parameters of ultrathin films on closely matching substrates. We focus on epitaxial La2/3Sr1/3MnO3 films grown on (001) SrTiO3 single crystalline substrates. It will be shown that, due…
Using Landau-Ginzburg-Devonshire theory and phase field modeling, we explore the complex interplay between the long-range structural order parameter (oxygen octahedron rotations) and polarization in EuxSr1-xTiO3 thin epitaxial films. In…
Rotations and distortions of oxygen octahedra in perovskites play a key role in determining their functional properties. Here we investigate how octahedral rotations can couple from one material to another in…
We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…
Manipulating the orbital occupation of valence electrons via epitaxial strain in an effort to induce new functional properties requires considerations of how changes in the local bonding environment affect the band structure at the Fermi…
Octahedral distortion plays a key role in engineering the physical properties of heterostructures composed of perovskite oxides. We observe a strong in-plane uniaxial magnetic anisotropy in a strain-enabled multiferroic EuTiO3 thin film…