Related papers: Superstructure reflexions in tilted perovskites pa…
The superstructure spots that appear in diffraction patterns of tilted perovskites are well documented and easily calculated using crystallographic software. Here, by considering a distortion mode as a perturbation of the prototype…
Ion displacements are the cause of the ferroelectricity in perovskites. By properly shifting ions, ab initio computations have been extensively used to investigate properties of perovsites in various structural phases. In addition to the…
Two-dimensional (2D) ferroelectricity has attracted extensive attention since its discovery in the monolayers of van der Waals materials. Here we show that 2D ferroelectricity induced by octahedral rotation distortion is widely present in…
Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many interesting phenomena, including septet superconductivity and…
The ability to control the structure of a crystalline solid on ultrafast timescales bears enormous potential for information storage and manipulation or generating new functional states of matter [1]. In many materials where the ultrafast…
A single crystal of GdBaCo2O5.47(2) has been studied by means of X-ray diffraction. Appearance of superstructure reflections at T = 341.5(7) K gives an evidence of continuous transition to the phase with unit cell doubled along the shortest…
A mathematical framework is developed to describe tilted perovskites using a tensor description of octahedral deformations. The continuity of octahedral tilts through the crystal is described using an operator which relates the deformations…
The list of possible commensurate phases obtained from the parent tetragonal phase of perovskites by allowing the tilting of octahedra of oxygen ions is reexamined. It is found that many structures allowed by symmetry are not consistent…
Using first-principles density functional theory calculations, we discover an anomalously large bi-axial strain-induced octahedral rotation axis reorientation in orthorhombic perovskites with tendency towards rhombohedral symmetry. The…
Perovskites have been applied in a wide range of fields such as solar cells and non-volatile memories due to their multiferroic nature and excellent photo-electric conversion capabilities. Recently, two-dimensional (2D) perovskites with a…
Oxygen octahedral distortions including tilts/rotations, deformations and off-centering in (layered) perovskites play the key role in their numerous functional properties. At the polar-centrosymmetric phase boundary in bi-layered perovskite…
The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…
Pinwheel patterns and their higher dimensional generalisations display continuous circular or spherical symmetries in spite of being perfectly ordered. The same symmetries show up in the corresponding diffraction images. Interestingly, they…
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…
Octahedral tilting is key to the structure and functionality of perovskites. Here we show how these distortions manifest in the related Prussian blue analogues (PBAs): cyanide versions of double perovskites with formula…
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
We perform first-principles density functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic perovskite SrFeO$_3$ as our model film and…
Recent progress in the understanding of the collective behavior of electrons and ions have revealed new types of ferroic orders beyond ferroelectricity and ferromagnetism, such as the ferroaxial state. The latter retains only rotational…
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of…