Related papers: Giant electro-optic and elasto-optic effects in fe…
The electronic and structural properties of Li$B$O$_3$ ($B$=V, Nb, Ta, Os) are investigated via first-principles methods. We show that Li$B$O$_3$ belong to the recently proposed hyperferroelectrics, i.e., they all have unstable longitudinal…
The present work deals with the study of structural, ferroelectric, dielectric and electro-caloric effects in lead free ferroelectric polycrystalline Ba1-xCaxTi0.95Sn0.05O3 (x= 2, 5 and 10 %) i.e., Ca, Sn co-doped BaTiO3 (BTO). Phase purity…
In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal-insulator transition.…
First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO$_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability…
The latest discovery of ferromagnetism in atomically thin films of semiconductors Cr$_2$Ge$_2$Te$_6$ and CrI$_3$ has unleashed numerous opportunities for fundamental physics of magnetism in two-dimensional (2D) limit and also for…
We present research results on the electronic transport in heterostructures based on p-type nickel oxide (NiO) with the n-type oxide semiconductors zinc oxide (ZnO) and cadmium oxide (CdO). NiO is a desirable candidate for application in…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
We report modifications of the ferroelectric and electrocaloric properties of BaTiO$_3$ by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics simulations with a simple model for defects. We find that…
Bismuth oxide iodide (BiOI) has been viewed as a suitable environmentally-friendly alternative to lead-halide perovskites for low-cost (opto-)electronic applications such as photodetectors, phototransistors and sensors. To enable its…
Gyrotropic effects, including natural optical activity (NOA) and the nonlinear anomalous Hall effect (NAHE), are crucial for advancing optical and transport devices. We explore these effects in the BaTiS3 system, a quasi-one-dimensional…
Ferroelectrics subject to suitable electric boundary conditions present a steady negative capacitance response. When the ferroelectric is in a heterostructure, this behavior yields a voltage amplification in the other elements, which…
The electronic, thermal, magnetic and optical properties of BN-codoped strontium oxide (SrO) monolayers are studied taking into account the interaction effects between the B and the N dopant atoms. The indirect band gap of a pure two…
Nonlinear optical responses to external electromagnetic field, characterized by second and higher order susceptibilities, play crucial roles in nonlinear optical devices and novel optoelectronics. Herein we present a quantum nonlinear…
Relaxor ferroelectric perovskites are highly polarizable and can exhibit giant coupling between elastic strain and an applied electric field. Here, we report an in situ extended X-ray absorption fine structure (EXAFS) study of a…
We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…
Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO3. The co-existence of a ferroelectric phase and conductivity opens the door to new functionalities which may provide a unique route for novel…
We discovered a near room temperature lead-free relaxor-ferroelectric (Ba0.6Bi0.2Li0.2)TiO3 (BBLT) having A-site compositional disordered ABO3 perovskite structure. Microstructure-property relations revealed that the chemical…
We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO$_3$. Using first-principles density functional…