Related papers: Weak Ferroelectricity in n = 2 pseudo Ruddlesden-P…
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of…
Crystallography and dielectric properties in Dion-Jacobson layered perovskites, CsNdNb$_2$O$_7$ and RbNdNb$_2$O$_7$, have been examined in dense polycrystalline samples, and polarization hysteresis loops that substantiate ferroelectricity…
The ground-state structure of monolayers and nanoplatelets of SnS with a thickness from two to five monolayers is calculated from first principles. It is shown that nanoobjects with only odd number of monolayers are ferroelectric. The…
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…
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…
Crystalline materials with broken inversion symmetry can exhibit a spontaneous electric polarization, which originates from a microscopic electric dipole moment. Long-range polar or anti-polar order of such permanent dipoles gives rise to…
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…
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…
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…
The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate, specifically La$_3$Ni$_2$O$_7$, has generated significant interest in the exploration of high-temperature superconductivity within this material family. In…
Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known…
Motivated by the recently discovered superconductivity in Sr-doped nickelate oxides NdNiO$_2$, we predict a material BiNiO$_2$ that provides an opportunity to study the intertwined ferroelectricity, metallicity, and magnetism in a crystal…
Ferroelectricity is usually found in compound materials composed by different elements. Here, based on first-principles calculations, we reveal the first example of spontaneous electrical polarization and ferroelectricity in stable…
Atomic, electronic, and magnetic structure of LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ mixed-metal Ruddlesden-Popper oxide is investigated theoretically using self-consistent ACBN0 DFT + $U$ approach. We show that the electronic and magnetic…
2D Ruddlesden-Popper perovskites are compelling platforms for quantum-confined optoelectronics. However, polar order in iodide composition remains rare under ambient conditions, and the mechanistic origin of anomalous photoluminescence in…
The recent discovery of high-temperature superconductivity in pressurized Ruddlesden-Popper nickelates stimulated intense research into their correlated electron physics. Establishing the diversity of ground states across different…
Extensive studies have been performed on layered compounds, ranging from layered cuprates to van der Waals materials with critical issues of intergrowths and stacking faults. However, such structures have been studied less because of…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…
Full pattern Le-Bail refinement using x-ray powder diffraction profiles of Sr1-xCaxTiO3 for x=0.02, 0.04 in the temperature range 12 to 300 K reveals anomalies in the unit cell parameters at 170, 225 K due to an antiferrodistortive (cubic…
The subclass of collinear antiferromagnets where spin Kramers degeneracy is broken -- resulting in ferromagnetic-like properties -- offers exciting new opportunities in magnetism and hence motivates the reasoned expansion of the material…