Related papers: Hexagonal Perovskites as Quantum Materials
Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of…
Perovskite transition-metal oxides are networks of corner-sharing octahedra whose tilts and distortions are known to affect their electronic and magnetic properties. We report calculations on a model interfacial structure to avoid chemical…
We report the synthesis and initial characterization of Ba6Y2Rh2Ti2O17-{\delta}, a previously unreported material with a hexagonal symmetry structure. Face-sharing RhO6 octahedra form triangular planes of Rh2O9 dimers that are widely…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
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…
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…
Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast, hybrid (organic and inorganic) crystals such as…
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…
The competition between corner, edge and face-sharing octahedral networks is a cause of phase inhomogeneity in metal halide perovskite thin-films. Here we probe the charged iodine vacancy distribution and transport at the junction between…
Reducing the dimensionality of metal-halide perovskites enhances quantum and dielectric confinement, enabling tunable excitonic properties. In one dimension, the arrangement of metal-halide octahedra in chains with corner-, edge-, or…
The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist…
Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…
Specific features of orbital and spin structure of transition metal compounds in the case of the face-sharing MO$_6$ octahedra are analyzed. In this geometry, we consider the form of the spin--orbital Hamiltonian for transition metal ions…
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…
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…
Naturals and synthetic perovskites are widely used functional materials thanks to their particular physical properties, such as superconductivity, ferroelectricity and photo-activity. Many of these properties are related to static or…
Transition metal perovskite chalcogenides, a class of materials with rich tunability in functionalities, are gaining increased attention as candidate materials for renewable energy applications. Perovskite oxides are considered excellent…
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…
It has been shown that oxide ceramics containing multiple transition and/or rare-earth elements in equimolar ratios have a strong tendency to crystallize in simple single phase structures, stabilized by the high configurational entropy. In…
Within the past 20 years or so, there has occurred an explosion of interest in the magnetic behavior of pyrochlore oxides of the type $A_{2}^{3+}$$B_{2}^{4+}$O$_{7}$ where $A$ is a rare-earth ion and $B$ is usually a transition metal. Both…