Related papers: Recipes for improper ferroelectricity in hybrid pe…
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,…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic structure-driven properties. In ABX3 halide perovskites, localized…
Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding,…
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…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
We performed first principles calculations for epitaxially strained orthorhombic CaTiO$_3$. The computational results reveal the existence of a metastable ferroelectric phase at compressive strain with unexpected in-plane polarization.…
The potential of hybrid improper ferroelectrics (HIFs) in electronic and spintronic devices hinges on their ability to switch polarization. Although the coupling between octahedral rotation and tilt is well established, the factors that…
There is great interest in hybrid organic-inorganic materials such as metal-organic frameworks (MOFs). The compounds [C(NH$_{2}$)$_{3}$]M(HCOO)$_{3}$, where M=Cu$^{2+}$ or Cr$^{2+}$ are Jahn-Teller (JT) active ions, are MOF with perovskite…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
Hybrid organic--inorganic perovskites with broken inversion symmetry provide a fertile ground for uncovering coupled spin-orbit and ferroelectric phenomena. Here, we investigate the layered family (PA)$_2$CsY$_2$X$_7$ (Y = Pb, Sn; X = I,…
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,…
The octahedron tilt transitions of ABX_3 perovskite-structure materials lead to an anti-polar (or antiferroelectric) arrangement of dipoles, with the low temperature structure having six sublattices polarized along various crystallographic…
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…
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…
Increasing demands for electric field-tunable electric, magnetic, and orbital (EMO) materials has renewed interests in ferroelectricity and its coupling to EMO properties in complex perovskite oxides. The historic design strategy to achieve…
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.…
The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…