Related papers: Electronic structures and lattice dynamics of BaTi…
We report the magnetic and electrical characteristics of a polycrystalline specimen of FeTiO3 synthesized at high pressure that is isostructural with acentric LiNbO3 (LBO). Piezoresponse force microscopy, optical second harmonic generation,…
For the first time, the dielectric response of a BaTiO3 thin film under an AC electric field is investigated using time-resolved X-ray absorption spectroscopy at the Ti K-edge to clarify correlated contributions of each constituent atom on…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to…
LaNiO$_{3}$-BaTiO$_{3}$ superlattices with different types of interfaces are studied from first-principles density-functional theory. It is revealed that the ferroelectricity in the superlattice with (NiO$_2$)$^-$/(BaO)$^0$ interfaces is…
Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…
Ferroelectric materials with built-in electric fields are useful for ultrafast electronics and solar cells. Using ultrafast electron diffraction, we here report that ferroelectric BaTiO$_3$ reacts to light with a polarization-sensitive…
We identify a first-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in $A$-site ordered LaScO$_{3}$/BiScO$_{3}$ and LaInO$_{3}$/BiInO$_{3}$ superlattices. Such a previously unreported ferroic…
Two-dimensional electron gas due to semiconductor interfaces can have high mobility and exhibits superconductivity, magnetism, and other exotic properties that are unexpected in constituent bulk materials. We study crystal structures,…
We report first principles density functional perturbation theory calculations and inelastic neutron scattering measurements of the phonon density of states, dispersion relations and electromechanical response of PbTiO3, BaTiO3 and SrTiO3.…
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…
Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…
Fe doping into BaTiO3, stabilizes the paraelectric hexagonal phase in place of the ferroelectric tetragonal one [P. Pal et al. Phys. Rev. B, 101, 064409 (2020)]. We show that simultaneous doping of Bi along with Fe into BaTiO3 effectively…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
Multiferroic materials have attracted much interest due to the unusual coexistence of ferroelectric and (anti-)ferromagnetic ground states in a single compound. They offer an exciting platform for new physics and potentially novel devices.…
Perovskites with Bi or Pb on the A-site host a number of interesting and yet to be understood phenomena such as negative thermal expansion in BiNiO$_3$. We employ hard x-ray photoemission spectroscopy of Ni 2$p$ core-level as well as…
We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a superlattice and use first-principles calculations to investigate its basic properties. Our computational analysis shows that the structure, which consists of repeated…
We present the microscopic theory of improper multiferroicity in BiMnO3, which can be summarized as follows: (1) the ferroelectric polarization is driven by the hidden antiferromagnetic order in the otherwise centrosymmetric C2/c structure;…
Ferroelectric membranes transferred onto arbitrary substrates provide reduced mechanical clamping at the interfaces that can diminish the effective polarization-rotation barrier offering a pathway to engineer larger electromechanical and…
The bulk photovoltaic effect exhibited by the non-centrosymmetric system gains research interest due to the observed large open-circuit voltage. The ferroelectric systems exhibiting anomalous photovoltaic effect are mostly crystallized with…