Related papers: Atom probe analysis of BaTiO3 enabled by metallic …
Emergence of inorganic metal halide perovskites as multifunctional optoelectronic materials are due to their exceptional tunability in optoelectronic properties. This study sought to enhance the physical and mechanical properties of…
CaCu3Ti4O12 (CCTO) ceramics which has perovskite structure gained considerable attention due to its giant permittivity. But, it has high tan {\delta} (0.1 at 1kHz) at room temperature, which needs to be minimised to the level of practical…
Epitaxial single-crystalline CsPbBr3 perovskite films on mica, prepared ex-situ, are explored using a low-temperature scanning tunneling microscope (STM) by probing the unoccupied electronic states of their surface in ultra-high vacuum…
The Mott-insulating distorted perovskite SmTiO$_3$, doped with a single SrO layer in a quantum-well architecture is studied by the combination of density functional theory with dynamical mean-field theory. A rich correlated electronic…
For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
Transition metal oxides, which have a perovskite structure, have received much attention in recent decades. This is because of the very suitable properties that can be used in various industries. One of the fields where the properties of…
PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
The electronic and magnetic properties in ABO3 perovskite oxides are extremely sensitive to lattice structure but also the dimensionality, such as the thickness in thin film form. Here, we report the thickness-dependent electro-magnetic…
A comprehensive understand of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials. We performed high-throughput calculations on…
Using transmission electron microscopy (TEM) we studied CaCu3Ti4O12, an intriguing material that exhibits a huge dielectric response, up to kilohertz frequencies, over a wide range of temperature. Neither in single crystals, nor in…
The perovskite BaBiO$_3$ crystallizes in a cubic structure and undergoes structural transitions toward lower symmetry phases upon cooling. The two low-temperature monoclinic phases are insulating, and the origin of this unexpected…
Temperature-induced phase transition in BaTiO3 has been explored using the machine learning analysis of domain morphologies visualized via variable-temperature scanning transmission electron microscopy (STEM) imaging data. This approach is…
Electro-optics, the tuning of optical properties of materials with electric fields, is key to a multitude of quantum and classical photonics applications. However, a major obstacle preventing many emerging use cases is inefficient…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to…
Nominally pure nanocrystalline KTaO3 was thoroughly investigated by micro-Raman and magnetic resonance spectroscopic techniques. In all samples the defect driven ferroelectricity and magnetism are registered. Both ordering states are…
Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the…
The experimental data on the thermal properties of the nanostructured perovskite ferroelectrics are presented and analysed. The ability of the modified 3w method for specific heat measurements is discussed and illustrated by the thermal…