相关论文: Stabilization of the perovskite phase in the Y-Bi-…
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…
The crystal structure of BiFeO3/BaxSr1-xTiO3 (BFO/BST) heterostructures with x = 0.2, 0.6 and 0.8, grown on single-crystal MgO (001) substrate was investigated by x-ray diffraction and Raman spectroscopy in order to determine the influence…
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their…
Epitaxial strain plays a key role in determining the structure and functionality of thin films, with the choice of substrate being traditionally used to control the magnitude of the applied strain. However, even in the large family of…
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…
BaBiO$_3$ is a mixed-valence perovskite which escapes the metallic state through a Bi valence (and Bi-O bond) disproportionation or CDW distortion, resulting in a semiconductor with a gap of 0.8 eV at zero pressure. The evolution of…
Thin films of perovskite Ruthenates of the general formula ARuO3 (A = Ca and Sr) are versatile electrical conductors for viable oxide electronics. They are also scientifically intriguing, as they exhibit non-trivial electromagnetic ground…
Three different film systems have been systematically investigated to understand the effects of strain and substrate constraint on the phase transitions of perovskite films. In SrTiO$_3$ films, the phase transition temperature T$_C$ was…
BaBiO$_3$ is a charged ordered Peierls-like perovskite well known for its superconducting properties upon K or Pb doping. We present a study on the transport and electronic properties of BaBiO$_3$ perovskite with strong Bi-deficiency. We…
The balance between interfacial chemistry, electrostatics, and epitaxial strain plays a crucial role in stabilizing polarization in ferroelectric thin films. Here, we bring these contributions into competition in BiFeO$_3$ (BFO) thin films…
First principles linear response calculations are used to investigate the lattice dynamics of what is thought to be the third most abundant phase in the lower mantle, CaSiO_3 perovskite. The commonly assumed cubic structure (Pm3m) is found…
Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…
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…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
We investigate the lattice structure of heterostructures comprising of ferroelectric BaTiO$_3$ (BTO) thin films and BaBiO$_3$ (BBO), the insulating parent-compound of the high Tc superconductor. Motivated by theoretical predictions of…
Understanding and controlling the growth of chalcogenide perovskite thin films through interface design is important for tailoring film properties. Here, the film and interface structure of BaZr(S,Se)$_3$ thin films grown on LaAlO$_3$ by…
Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarisation coexisting with magnetic order at room temperature. Using density functional theory (DFT), we identify several…
We predict a new candidate high-temperature high-pressure structure of FeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post-perovskite II (PPv-II). An exhaustive search found no other…
Synthesizing metastable phase often opens new functions in materials but is a challenging topic. Thin film techniques have advantages to form materials which do not exist in nature since nonequilibrium processes are frequently utilized. In…
The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO3 appears as a very interesting system as it was theoretically proposed that its (001)…