Related papers: NaIrO3 - A pentavalent post-perovskite
Newly synthesized perovskite NaOsO3 shows Curie-Weiss metallic nature at high temperature and suddenly goes into an antiferromagnetically insulating state at 410 K on cooling. Electronic specific heat at the low temperature limit is absent,…
We performed a first-principles study of the structural, vibrational, electronic and magnetic properties of NaMnF3 under applied isotropic pressure. We found that NaMnF3 undergoes a reconstructive phase transition at 8 GPa from the Pnma…
Electrical transport in oxide thin films under high pressure remains largely unexplored due to the lack of a universal experimental strategy. Here we develop an approach that enables high-pressure transport measurements in freestanding…
The $d^5$ electron configurations under the crystal field, spin-orbit coupling, and Coulomb interaction give rise to a plethora of profound ground states. Ruthenium perovskite oxides exhibit a number of unconventional properties yet the…
Contrary to previous studies that classify Na2IrO3 as a realization of the Heisenberg-Kitaev model with dominant spin-orbit coupling, we show that this system represents a highly unusual case in which the electronic structure is dominated…
We report the synthesis and characterization of a novel class of ionic semiconductor materials- inorganic chalcogenide perovskites. Several different compounds including BaZrS3, CaZrS3, SrTiS3 and SrZrS3 were synthesized by high temperature…
We explore the potential of novel antiperovskite c-Na3HS to be a solid-state electrolyte for sodium-ion batteries. To investigate the dynamical stability, phase stability, thermal stability, mechanical stability and ionic, electronic and…
Next generation telecommunication technologies would benefit from strong piezoelectric and ferroelectric response in materials that are compatible with nitride radio-frequency electronic devices. Ferroelectric oxides with perovskite…
Metal halide perovskites represent a flourishing area of research, driven by both their potential application in photo-voltaics and optoelectronics, and for the fundamental science underpinning their unique optoelectronic properties. The…
The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the…
A previously unreported Pb-based perovskite PbMoO$_3$ is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the $Pm\bar{3}m$ cubic structure at room temperature, making it distinct from typical Pb-based…
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…
Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environmental and stability concerns of the heavy metal, lead, in these…
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…
We predict a quantum phase transition from normal to topological insulators in the 5$d$ transition metal oxide Na$_2$IrO$_3$, where the transition can be driven by the change of the long-range hopping and trigonal crystal field terms. From…
We report two solid solutions based on magnetic ion doping of the double perovskite oxide Sr2GaSbO6: Sr2Ga1-xCrxSbO6 (0.1 < x < 0.4) and Sr2Ga1-xFexSbO6 (0.1 < x < 0.4). All compositions crystallize in the same space group (I4/m) as their…
Recent realizations of ultrathin freestanding perovskite oxides offer a unique platform to probe novel properties in two-dimensional oxides. Here, we observed a giant flexoelectric response in freestanding BiFeO3 and SrTiO3 in their bent…
Previous theoretical calculations show azetidinium has the right radial size to form a 3D perovskite with lead halides [1], and has been shown to impart, as the A-site cation of ABX3 unit, beneficial properties to ferroelectric perovskites…
Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well known point and planar defects, but so far no line defect has been…
We report on structural, magnetic, dielectric, and thermodynamic properties of (Eu:Y)MnO3 for Y doping levels 0 <= x < 1. This system resembles the multiferroic perovskite manganites RMnO3 (with R= Gd, Dy, Tb) but without the interference…