相关论文: NaIrO3 - A pentavalent post-perovskite

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_{2}$FeCrO$_{6}$ have been reported. Initially, the ground state of the parent single…

We have synthesized and studied a new iridate, Ba13Ir6O30, with unusual Ir oxidation states: 2/3 Ir6+(5d3) ions and 1/3 Ir5+(5d4) ions. Its crystal structure features dimers of face-sharing IrO6 octahedra, and IrO6 monomers, that are linked…

We report investigations of the structural, magnetic, electrical transport and thermal properties of five compositions of the metallic perovskite GdRh$_3$C$_{1-x}$B$_x$ ($0.00 \le x \le 1.00$). Our results show that all the five…

We describe a novel approach for the rational design and synthesis of self-assembled periodic nanostructures using martensitic phase transformations. We demonstrate this approach in a thin film of perovskite SrSnO3 with reconfigurable…

While certain magnetic sublattices have long been known theoretically to give rise to emergent physics via competing magnetic interactions and quantum effects, finding such configurations in real materials is often deeply challenging. Here…

Perovskite iridates of 6H hexagonal structure present a plethora of possibilities in terms of the variety of ground states resulting from a competition between spin-orbit coupling (SOC), hopping, noncubic crystal field ($\Delta_{CFE}^{NC}$)…

The solid-solution SrRu$_{1-x}$Rh$_x$O$_3$ ($0\le x \le1$) is a variable-electron-configuration system forming in the nearly-cubic-perovskite basis, ranging from the ferromagnetic 4$d^4$ to the enhanced paramagnetic 4$d^5$. Polycrystalline…

Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…

Although discovery in hydrogen induced electronic transition within perovskite family of rare-earth nickelate (ReNiO3) opens up a new paradigm in exploring both the new materials functionality and device applications, the existing research…

The design of novel multiferroic ABO$_3$ perovskites is complicated by the presence of necessary magnetic cations and ubiquitous antiferrodistortive modes, both of which suppress polar distortions. Using first-principles simulations, we…

AgNbO$_3$ is a lead-free perovskite with considerable potential for energy storage and optoelectronic applications, yet its low-temperature crystal structure has remained controversial. In this Letter, we revisit its low-energy structural…

Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…

Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…

Nitride perovskites $AB$N$_3$ are an emerging and highly under-explored class of materials that are of interest due to their intriguing calculated ferroelectric, optoelectronic, and other functional properties. Incorporating novel $A$-site…

Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO$_3$ from first principles. We find that the TiO$_6$ octahedral rotations emerge in 2D SrTiO$_3$ with a rotation angle…

We investigate in this paper magnetic properties of the perovskite compound (La0.56Ce0.14)Sr0.30MnO3. The method we use here is Monte Carlo simulation, in which we take into account different kinds of interactions between nearest and…

We have fabricated PbTiO$_{3}$/SrRuO$_{3}$ superlattices with ultra-thin SrRuO$_{3}$ layers. Due to the superlattice geometry, the samples show a large anisotropy in their electrical resistivity, which can be controlled by changing the…

The conductance confined at the interface of complex oxide heterostructures provides new opportunities to explore nanoelectronic as well as nanoionic devices. Herein we show that metallic interfaces can be realized in SrTiO3-based…

Electrical transport of a polar heterointerface between two insulating perovskites, KTaO3 and SrTiO3, is studied. It is formed between a thin KTaO3 film deposited on a top of TiO2- terminated (100) SrTiO3 substrate. The resulting…

Solid solutions of perovskite oxides (KNbO3)1-x+(La2NiMnO6)x (x=0, 0.1, 0.2 and 0.3) with a variation of band gap (1.33-3.6 eV) have been introduced as a promising photovoltaic absorber. The structural characterization of the prepared…