相关论文: Structural transitions in hybrid improper ferroele…
Hybrid improper ferroelectricity, where an electrical polarization can be induced via a trilinear coupling to two non-polar structural distortions of different symmetry, has recently been experimentally demonstrated for the first time in…
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…
In hybrid improper ferroelectric systems, polarization arises from the onset of successive nonpolar lattice modes. In this work, measurements and modeling were performed to determine the spatial symmetries of the phases involved in the…
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…
We present a density functional theory investigation of strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$. We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2$\times$2$\times$2 supercell. The a and b…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
We present the results of the high-temperature neutron and x-ray diffraction experiments on the Ca3-xSrxTi2O7 (x = 0.5, 0.8, 0.85, 0.9) compounds. The ferro- to paraelectric transition in these hybrid improper ferroelectric materials arises…
Charged polar interfaces such as charged ferroelectric domain walls or heterostructured interfaces of ZnO/(Zn,Mg)O and LaAlO3/SrTiO3, across which the normal component of electric polarization changes suddenly, can host large…
Charged domain walls and boundaries in ferroelectric materials display distinct phenomena, such as an increased conductivity due to the accumulation of bound charges. Here, we report the electron microscopy observations of atomic-scale…
Polar distortions in solids give rise to the well-known functionality of switchable macroscopic polarisation in ferroelectrics and, when combined with strong spin-orbit coupling, can mediate giant spin splittings of electronic states. While…
Ca$_{3}$Ru$_{2}$O$_{7}$ is a polar metal that belongs to the class of multiferroic magnetic materials. Here, tiny amounts of Fe doping in the Ru sites bring about dramatic changes in the electronic and magnetic properties and generate a…
Understanding the polarization switching mechanisms at play in ferroelectric materials is crucial for their exploitation in electronic devices. The conventional centrosymmetric reference structure-based mechanism which accounts for…
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…
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An accurate comparison between monoclinic ferroelectric Cc and…
We use the x-ray diffraction, magnetic susceptibility, isothermal magnetization, and photoelectron spectroscopy to study the structural, magnetic and electronic properties of La$_{(1-x)}$$A_x$CoO$_3$ ($A=$ Sr, Ca; $x=$ 0 -- 0.2)…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
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 successful theoretical prediction and experimental demonstration of hybrid improper ferroelectricity (HIF) provides a new pathway to couple octahedral rotations, ferroelectricity, and magnetism in complex materials. To enable…
Turning a pristine Mott insulator into a correlated metal by chemical doping is a common procedure in strongly correlated materials physics, e.g. underlying the phenomenology of high-$T_c$ cuprates. The ruthenate bilayer compound…