Related papers: Structural phases of strained LaAlO3 driven by oct…
We use first-principles calculations to investigate the stability of bi-axially strained \textit{Pnma} perovskite CaMnO$_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material…
The effect of octahedral tilting on the acentric structural transitions in AGaO$_{3}$/A'GaO$_{3}$ [001], [110], and [111] superlattices (A, A' = La, Pr, Nd) is studied using density functional theory. We find the displacive transitions are…
We report on surface effects on the electronic properties of interfaces in epitaxial LaAlO$_3$/SrTiO$_3$ heterostructures. Our results are based on first-principles electronic structure calculations for well-relaxed multilayer…
Multiferroic oxides, such as BiFeO3, have garnered significant attention due to their coupled ferroelectric, magnetic, and elastic properties, offering exciting opportunities for multifunctional device applications. Controlling phase…
First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygen-octahedron rotations in perovskite LaMnO$_3$. The combination of the two distortions is responsible for stabilizing the strongly…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
Directional solidification of lamellar eutectic structures submitted to uniaxial stress is investigated. In the spirit of an approximation first used by Jackson and Hunt, we calculate the stress tensor for a two-dimensional crystal with…
Polycrystalline La and Ti co-substituted ceramics were synthesized by the tartaric acid modified sol-gel technique. It was observed that the co-substitution of La & Ti at Bi & Fe sites in BiFeO3 suppress the impurity phase formation which…
Considerable work has focused on the use of epitaxial strain to engineer domain structures in ferroic materials. Here, we revisit the observed reduction of domain variants in rhombohedral BiFeO3 films on rare-earth scandate substrates.…
The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and pure…
We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d^1 and d^2 electron configuration of the transition metal (TM) cation. We first discuss the general trends expected from…
We use density functional plus $U$ methods to study the effects of a tensile or compressive substrate strain on the charge-ordered insulating phase of LuNiO$_3$. The numerical results are analyzed in terms of a Landau energy function, with…
Halide perovskites, with prototype cubic phase ABX3, undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a…
Highly-strained BiFeO3 exhibits a "tetragonal-like, monoclinic" crystal structure found only in epitaxial films (with an out-of-plane lattice parameter exceeding the in-plane value by >20%). Previous work has shown that this phase is…
Transition metal oxides with a wide variety of electronic and magnetic properties offer an extraordinary possibility to be a platform for developing future electronics based on unconventional quantum phenomena, for instance, the topology.…
While structure refinement is routinely achieved for simple bulk materials, the accurate structural determination still poses challenges for thin films due on the one hand to the small amount of material deposited on the thicker substrate…
A comparative theoretical study is presented for the rhombohedral R3 and R3m phase HfO2, of two possible forms in its heavily Zr-doped ferroelectric thin films found recently in experiments. Their structural stability and polarization under…
We study the effect of uniaxial strain on the band structure of ZrSe$_3$, a semiconducting material with a marked in-plane structural anisotropy. By using a modified 3-point bending test apparatus, thin ZrSe$_3$ flakes were subjected to…
The behavior of PbTiO$_3$ under uniaxial strains and stresses is investigated from first-principles calculations within density functional theory. We show that irrespectively of the uniaxial mechanical constraint applied, the system keeps a…
A morphotropic phase boundary driven by epitaxial strain has been observed in a lead-free multiferroic BiFeO3 thin films and the strain-driven phase transitions were widely reported to be iso-symmetric Cc-Cc ones by recent works. In this…