Related papers: Defect ordering and defect-domain wall interaction…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
A defect model involving cation and anion vacancies and anti-site defects is proposed that accounts for the non-stoichiometry of multi-valent $A$-site Na$_{0.5}$Bi$_{0.5}$TiO$_3$ based perovskite oxides with $ABO_3$ composition. A series of…
The origin of the metal-to-insulator transition in RNiO3 perovskites with trivalent 4f ion has challenged the condensed matter research community for almost three decades. A drawback for progress in this direction has been the lack of…
Electrical transport of a polar heterointerface between two insulating perovskites, KTaO3 and SrTiO3, is studied. It is formed between a thin KTaO3 film deposited on a top of TiO2- terminated (100) SrTiO3 substrate. The resulting…
Thin films of PbTiO3, a classical ferroelectric, have been grown under tensile strain on single-crystal substrates of DyScO3. The films, of only 5nm thickness, grow fully coherent with the substrate and show no crystallographic twin…
Previous experiments with BaTiO$_3$ single crystals have shown that application of the electric field in the vicinity of the ferroelectric phase transition can be used to introduce peculiar persisting ferroelectric domain walls, accompanied…
A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed…
BaZrS3 is a chalcogenide perovskite that has shown promise as a photovoltaic absorber, but its performance is limited because of defects and impurities that have a direct influence on carrier concentrations. Functional dopants that show…
We have fabricated PbTiO$_{3}$/SrRuO$_{3}$ superlattices with ultra-thin SrRuO$_{3}$ layers. Due to the superlattice geometry, the samples show a large anisotropy in their electrical resistivity, which can be controlled by changing the…
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…
This study examines the application of transition metal-doped SrTiO3 in photovoltaic technologies, such as photocatalysis. The core objective is to evaluate how different dopants influence the structural and electronic characteristics of…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…
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…
Oxygen defective cerium oxides exhibits a non classical giant electromechanical response that is superior to lead based electrostrictors. In this work, we report the key role of acceptor dopants, with different size and valence Mg2+, Sc3+,…
The emerging interest in two-dimensional electron gases (2DEGs), formed at interfaces between two insulating oxide perovskites poses crucial fundamental question in view of future electronic devices. In the framework of density-functional…
Ferroelectric domain walls are boundaries between regions with different polarization orientations in a ferroelectric material. Using first principles calculations, we characterize all different types of domain walls forming on…
We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…
The ferroelectric properties of nanoscale silicon doped HfO$_2$ promise a multitude of applications ranging from ferroelectric memory to energy-related applications. The reason for the unexpected behavior has not been clearly proven and…
The surface ligands in colloidal metal halide perovskites influence not only their intrinsic optoelectronic properties but also their interaction with other materials and molecules. We explore donor-acceptor interactions of CsPbBr3…
We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, we demonstrate that ferroelectric…