Related papers: Designing New Improper Ferroelectrics with a Gener…
Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it is difficult to achieve due to its special symmetry…
Materials that can produce large controllable strains are widely used in shape memory devices, actuators and sensors. Great efforts have been made to improve the strain outputs of various material systems. Among them, ferroelastic…
The interplay between ferroelectricity and band topology can give rise to a wide range of both fundamental and applied research. Here, we map out the emergence of nontrivial corner states in two-dimensional ferroelectrics, and remarkably…
Magnetoelectric coupling is crucial for uncovering fundamental phenomena and advancing technologies in high-density data storage and energy-efficient devices. The emergence of altermagnets, which unify the advantages of ferromagnets and…
Couplings between ferroelectric and magnetic orders offer promising routes toward low-dissipation electronics. However, such couplings are notably rare, largely due to the poor compatibility between insulating band structures and…
Ferroelectrics are essential in low-dimensional memory devices for multi-bit storage and high-density integration. A polar structure is a necessary premise for ferroelectricity, mainly existing in compounds. However, it is usually rare in…
The first switchable electric polarization in metals was recently discovered in bilayer and trilayer WTe2. Strangely, despite the tininess of the ordered polarization, the ferroelectricity survives up to 350 K, rendering the mechanism of…
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…
Multiferroic perovskites that exhibit room temperature magnetization and polarization have immense potential in the next generation of magneto-electric and spintronic memory devices. In this work, the magnetic and ferroelectric properties…
Two-dimensional (2D) multiferroics exhibit cross-control capacity between magnetic and electric responses in reduced spatial domain, making them well suited for next-generation nanoscale devices; however, progress has been slow in…
Using first-principles calculations, we estimated the impact of large applied electric E fields on the structural, dielectric, and ferroelectric properties of typical ferroelectrics. At large fields, the structural parameters change…
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,…
Whereas ferroelectricity may vanish in ultra-thin ferroelectric films, it is expected to emerge in ultra-thin anti-ferroelectric films, sparking people's interest in using antiferroelectric materials as an alternative to ferroelectric ones…
The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and…
Standing on successful first principles predictions for new functional ferroelectric materials, a number of new ferroelectrics have been experimentally discovered. Utilizing trilinear coupling of two types of octahedron rotations, hybrid…
Ferroelectric materials have remained one of the foci of condensed matter physics and materials science for over 50 years. In the last 20 years, the development of voltage-modulated scanning probe microscopy techniques, exemplified by…
Using first-principles density functional theory we predict a ferroelectric ground state -- driven by off-centering of the magnetic Mn$^{4+}$ ion -- in perovskite-structure BaMnO$_3$. Our finding is surprising, since the competition between…
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…
Hafnium oxide (HfO2)-based ferroelectrics offer remarkable promise for memory and logic devices in view of their compatibility with traditional silicon CMOS technology, high switchable polarization, good endurance and thickness scalability.…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…