相关论文: Why Are There So Few Perovskite Ferroelectrics?

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…

The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…

We use density functional theory to explore the interplay between octahedral rotations and ferroelectricity in the model compound SrTiO$_3$. We find that over the experimentally relevant range octahedral rotations suppress ferroelectricity…

Perovskite ABO$_3$ oxides display an amazing variety of phenomena that can be altered by subtle changes in the chemistry and internal structure, making them a favorite class of materials to explore the rational design of novel properties.…

We report a systematic first-principles study based on density functional theory (DFT) of the structural and ferroelectric properties of the $R_2$Ti$_2$O$_{7}$ perovskite-related oxides with $R=$ La, Ce, Pr, and Nd. We show that, in all…

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,…

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…

First-principles calculations are presented for the layered perovskite Ca$_3$Mn$_2$O$_7$. The results reveal a rich set of coupled structural, magnetic and polar domains in which oxygen octahedron rotations induce ferroelectricity,…

Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…

Using first-principles calculations, we predict that tunable ferroelectricity can be realized in oxide perovskites with the Grenier structure and ordered oxygen vacancies. Specifically, we show that $R_{1/3}A_{2/3}\mathrm{FeO}_{2.67}$…

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…

We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…

Sodium niobate, a lead-free ferroic material, hosts delicately-balanced, competing order parameters, including ferroelectric states that can be stabilized by epitaxial strain. Here, we show that the resulting macroscopic ferroelectricity…

Conventional perovskite-type ferroelectrics are based on octahedral units of oxygen, and often comprise toxic Pb to achieve robust ferroelectricity. Here, we report the ferroelectricity in a silicate-based compound, Bi2SiO5 (BSO), induced…

Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…

We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskites have a ferroelectric instability in their high symmetry…

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…

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…

We have performed dielectric measurements and neutron diffraction experiments on the double perovskite In2NiMnO6. A ferroelectric polarization, P ~ 30 {\mu}C/m2, is observed in a polycrystalline sample below TN = 26 K where a magnetic phase…

Cubic structure is one of the most commonly found structures for oxides at high temperature. As the temperature is lowered only a handful of these oxides exhibit ferroelectricity which is rather surprising. In this paper, we use the example…