42 datasets found

Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall...

Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall...

This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase....

This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase....

The development of unified regenerative fuel cells (URFC) necessitates an active and stable bifunctional oxygen electrocatalyst. The unique challenge of possessing high activity...

The multi-tier GW+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it...

The use of perovskite oxides as bifunctional catalysts for oxygen electrocatalysis is a promising strategy for developing high-performance unified regenerative fuel cells...

We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic...

We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO₃ using the constrained random-phase approximation (cRPA). While in many...

Positron annihilation lifetime spectra obtained for several samples of ELBE proposal POS23203237.

This projects aims to contribute to a better understanding of the relationship between processing conditions, active layer morphology and device performance in polymer solar...

It is particularly challenging to synthesize a novel multiferroic material as it seems that the mechanisms that allow ferromagnets and ferroelectrics to work are mutually...

Water-soluble conjugated polymers (WSCP) are an important class of materials which have received great attention as active materials in optoelectronic devices and in biosensing....

The physical properties of the post-perovskite phase of MgSiO3 control the dynamics of the lower thermal boundary layer of the Earth¿s mantle, but many of these properties...

Sr0.75Y0.25CoO2.62 is a promising cathode material for solid oxide fuel cells. It shows metallic behaviour above 600K and molecular dynamics simulations have concluded that...

The heat capacity and neutron powder diffraction measurements of the double perovskites La2NaB′O6 (B = Ru5+, Os5+) with S=3/2 on the B¿ reveal an incommensurate magnetic...

High resolution powder diffraction data will be used to obtain lattice parameter and atomic coordinate variations as a function of temperature for Pr0.6Ca0.4MnO3, which has a...

Our work on LSTN showed that it exhibits favourable electrochemical properties, i.e. rapid diffusion of lithium into the structure at low temperatures and the ability to...

BiNiO3, synthesized at high pressure, has the unusual charge distribution Bi3+0.5Bi5+0.5Ni2+O3 with ordering of Bi3+ and Bi5+ charges on the A sites of a highly distorted...

Perovskite-type compounds can be both very simple and tremendously complex. Remarkably, even binary perovskite-type compounds may exhibit high level of complexity that leads to...