Related papers: Multiscale Modeling of Peritectic Reaction Growth
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…
Semiconductor heterostructures that combine components with different dimensionality provide an interesting way to manipulate the physical properties of the resulting material. Two-dimensional lead halide perovskites crystallize as flat…
We investigate the superconductivity of a three-dimensional d-p model with a multilayer perovskite structure on the basis of the second-order perturabation theory within the weak coupling framework. Our model has been designed with…
We demonstrate fabrication of atomically sharp interfaces between nitride antiperovskite Mn$_{3}$GaN and oxide perovskites (La$_{0.3}$Sr$_{0.7}$)(Al$_{0.65}$Ta$_{0.35}$)O$_{3}$ (LSAT) and SrTiO$_{3}$ as paradigms of…
Antiperovskites, or inverse perovskites, have recently emerged as a material class with a plethora of promising electronic properties. This perspective describes the molecular beam epitaxy (MBE) growth of oxide antiperovskites Sr$_3$PbO and…
Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
YBa$_{2}$Cu$_{3}$O$_{7}$ - La$_{2 / 3}$Sr$_{1 / 3}$MnO$_{3}$ heterostructures of [110] orientation are grown to allow direct injection of spin polarized holes from the La$_{2 / 3}$Sr$_{1 / 3}$MnO$_{3}$ into the CuO$_2$ superconducting…
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…
We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI$_3$. Specifically, we test how the inclusion of…
We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche…
Bulk superconductor samples of YBa2Cu3-xCoxO7-{\delta} with x = 0, 0.01, 0.03, 0.05 are synthesized by solid-state reaction route. Both x-ray diffraction and electron microscopy have been employed to study the phase identification,…
Models for the microstructure evolution during hot rolling are reviewed. The basic macroscopic phenomena related to recrystallization are summarized. Constitutive models based on semi empirical equations are compared to more sophisticated…
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…
Reflection high-energy electron diffraction (RHEED) is a ubiquitous in situ molecular beam epitaxial (MBE) characterization tool. Although RHEED can be a powerful means for crystal surface structure determination, it is often used as a…
The hybrid perovskite CH3NH3PbX3 (X= Cl, Br, I) is a promising material for developing novel optoelectronic devices. Owing to the intrinsic non-layer structure, it remains challenging to synthesize molecularly thin CH3NH3PbX3 with large…
By varying the parameters controlling the growth of crystals, including the thermodynamic variables, such as temperature, pressure, and reagent composition and the kinetic factors, namely reaction time and cooling rate, we found the most…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
Oxide electronics relies on the availability of epitaxial oxide thin films. The extreme flexibility of the chemical composition of ABO3 perovskites and the broad spectrum of properties they cover, inspire the creativity of scientists and…
A simple theoretical model is proposed to describe the recent experimental results on formation of induced superconducting state and anomalous tunneling characteristics in selectively doped multilayered nanostructures based on La$_2$CuO$_4$…