Related papers: Ab-initio study of BaTiO3 surfaces
Low dimensionality, broken symmetry and easily-modulated carrier concentrations provoke novel electronic phase emergence at oxide interfaces. However, the spatial extent of such reconstructions - i.e. the interfacial "depth" - remains…
The surface structure of the prototypical topological insulator Bi2Se3 is determined by low-energy electron diffraction and surface X-ray diffraction at room temperature. Both approaches show that the crystal is terminated by an intact…
We investigated the electronic properties of the topological insulator Bi$_{2}$Te$_{3}$ by scanning tunneling microscopy and spectroscopy at low temperature. We obtained high-resolution quasiparticle interference data of the topological…
Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered which has the highest TC (about 4.6 K) among all related non-doped systems. In this Letter, we…
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 first-principles calculations, we analyze the structural properties of tungsten trioxide WO3 . Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with…
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…
First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke…
The size dependence of the ferroelectric properties of BaTiO$_3$ nanowires is studied from first-principles. We show that the ferroelectric distortion along the wire axis disappears below a critical diameter of about 1.2 nm. This…
The temperature dependent diffuse reflectance spectroscopy measurements were carried out on the polycrystalline samples of BaTiO3 across the tetragonal to cubic structural phase transition temperature. The values of various optical…
Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here we develop and use an unsupervised machine learning workflow within a framework of first-principles-based…
A new lead-free (1-x)Li0.12Na0.88NbO3-xBaTiO3 (0 to x to 40) piezoelectric ceramics have been prepared using conventional ceramics processing route. Structural analysis revealed an existence of morphotropic phase boundary (MPB), separating…
Method of derivation of phenomenological thermodynamic potential of solid solutions is proposed in which the interaction of the order parameters of constituents is introduced through the account of elastic strain due to misfit of the…
Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…
We find novel polar orders that yield electron (e-) and hole (h+) gas and depend on surface terminations, using density functional theory (DFT) that, unlike existing reports, relaxed all the ion positions of ATiO3 having spontaneous…
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…
The structural transformation of multiferroic EuTiO$_3$ has been intensively investigated by synchrotron x-ray diffraction at pressures up to 50.3 GPa and temperatures from 50 to 500 K. An antiferrodistortive phase transition from cubic…
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…
The interface between a superconductor and a topological insulator has been proposed to harbor novel quasiparticles that realize physical schemes for fault-tolerant quantum computation. Here, we present high resolution angle-resolved…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…