Related papers: Effect of the surface polarization in polar perovs…
The symmetric studies on the structure-property relationship of the unpoled and poled states of 0.67BiFeO3-0.33BaTiO3 (0.67BF-0.33BT) were conducted to understand the origin of the morphotropic phase boundary (MPB) in BF-BT. A typical…
Ferroelectric BaTiO3 films with large polarization have been integrated with Si(001) by pulsed laser deposition. High quality c-oriented epitaxial films are obtained in a substrate temperature range of about 300 deg C wide. The deposition…
We review the class of materials known as polar metals, in which polarity and metallicity coexist in the same phase. While the notion of polar metals was first invoked more than 50 years ago, their practical realization has proved…
This review will deal with several types of free charge localisation in oxides and their consequences on the effective dielectric spectra of such materials. The first one is the polaronic localisation at the unit cell scale on residual…
First-principles density-functional calculations reveal a large spin-phonon coupling in cubic SrMnO$_{3}$, with ferromagnetic ordering producing a polar instability. Through combination of this coupling with the strain-polarization coupling…
The perovskite SrTiO$_3$-LaAlO$_3$ structure has advanced to a model system to investigate the rich electronic phenomena arising at polar interfaces. Using first principles calculations and transport measurements we demonstrate that an…
The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…
The inside of the electrical double layer at perovskite oxide heterointerfaces is examined. Here, we report the local polarization and valence distribution in LaNiO$_3$/LaMnO$_3$ and LaMnO$_3$/LaNiO$_3$ bilayers on a SrTiO$_3$ (001)…
We report a first-principles study of (BaTiO${_3}$)$_m$/(BaO)$_n$ superlattices for a wide range of periodicities $m/n$. We show that such a system develops a polar zone-center instability for sufficiently large \textit{m}/\textit{n} ratio,…
By using first-principles approach, the interaction of CO${_2}$ with (001) surfaces of six cubic ABO${_3}$ perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO${_2}$ adsorption results in the formation of highly…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
We predicted the ferroelectric-ferromagnetic multiferroic properties of EuTiO3 nanowires and generated the phase diagrams in coordinates of temperature and wire radii. The calculations were performed within the Landau-Ginzburg-Devonshire…
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…
We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching…
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the…
The polar metal is a material that hosts both polar distortion and metallicity. Such a material is expected to show exotic magneto-electric phenomena if superconducts. Here, we theoretically explore ferroelectric and superconducting…
SrTiO3 plays a central role in oxide electronics. It is the substrate of choice for functional oxide heterostructures based on perovskite-structure thin-film stacks, and its surface or interface with a polar oxide such as LaAlO3 can become…
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…
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to…