Related papers: The critical role of stereochemically active lone …
A high Seebeck coefficient (S), large electrical conductivity ({\sigma}), and reduced thermal conductivity ({\kappa}) are required to achieve a high figure-of-merit (zT) in an ideal thermoelectric (TE) system, which is challenging in a…
Magnetoelectric compounds with the general formula, Bi0.9-xRxLa0.1FeO3 (R =Gd, Tb, Dy, etc.), have been synthesized. These show the coexistence of ferroelectricity and magnetism, possess high dielectric constant and exhibit magnetoelectric…
Artificial PbTiO$_{3}$/SrTiO$_{3}$ superlattices were constructed using off-axis RF magnetron sputtering. X-ray diffraction and piezoelectric atomic force microscopy were used to study the evolution of the ferroelectric polarization as the…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
The theoretical description of the nanostructured Pb(Fe1/2Ta1/2)x(Zr1/2Ti1/2)1-xO3 (PFTx-PZT(1-x)) and Pb(Fe1/2Nb1/2)x(Zr1/2Ti1/2)1-xO3 (PFNx-PZT(1-x)) intriguing ferromagnetic, ferroelectric and magnetoelectric properties at temperatures…
Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of…
In the archetypal antiferroelectric PbZrO3, antiparallel electric dipoles cancel each other, resulting in zero spontaneous polarisation at the macroscopic level. Yet in actual hysteresis loops, the cancellation is rarely perfect and some…
Two-dimensional materials hosting ferroelectricity and ferromagnetism are crucial for low-power and high-speed information processing technologies. However, intrinsic 2D multiferroics in the monolayer limit are rare. Here, we demonstrate…
The monolayer FeSe with a thickness of one unit cell grown on a single-crystal SrTiO$_{3}$ substrate (FeSe/STO) exhibits striking high-temperature superconductivity with transition temperature $T_{c}$ over 65K reported by recent…
In this work, the potential to exploit Aurivillius higher order composition (n=6) given by Bi4Ti3O12-3BiFeO3 as single phase and high temperature magnetoelectric materials are well explored by elaborately studying the concerned structure…
Polarized infrared reflectivity spectra of a (110)-oriented TbScO3 single crystal plate were measured down to 10 K. The number of observed polar phonons active along the crystallographic c axis at low temperatures is much higher than…
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…
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrate, with composition ScB$_3$C$_3$, exhibits high polarization…
Low-dimensional ferroelectricity and polar materials have attracted considerable attentions for their fascinating physics and potential applications. Based on first-principles calculations, here we investigate the stacking modes and polar…
The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-circuit electrical boundary conditions, (001) films with…
Polar metals characterized by the simultaneous coexistence of ferroelectric distortions and metallicity have attracted tremendous attention. Developing such materials at low dimensions remains challenging since both conducting electrons and…
Recent interests towards novel functionalities arising at domain walls of ferroic materials naturally call for a microscopic understanding. To this end, first-principles calculations have been performed in order to provide solid evidence of…
The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and pure…
We study from first-principles calculations the ferroelectric structural phase transition of Pb$_5$Ge$_3$O$_{11}$ crystal. The calculations of phonons and Born effective charges of the paraelectric phase allow us to identify a polar…
Cu3Nb2O8 is an unusual multiferroic compound that undergoes a series of magnetic ordering at low temperatures. Concurrent development of electric polarization has been reported at TN1 ~25 K corresponding to a non-collinear helicoidal…