Related papers: Static and Dynamic Disorder in Formamidinium Lead …
In this paper we present the single crystal growth of Fe0.95Se0.6Te0.4 high TC superconducting sample by the modified Bridgman technique. The x-ray diffraction pattern shows the single crystal nature of the sample, as only (00l) peaks are…
Corner-shared ABX$_3$ perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-halides and oxides-has not been fully developed. Indeed,…
Up to now the crystallographic structure of the magnetoelectric perovskite EuTiO3 was considered to remain cubic down to low temperature. Here we present high resolution synchrotron X-ray powder diffraction data showing the existence of a…
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…
The low frequency lattice vibrations and relaxations are investigated in single crystals of the four 3D hybrid organolead perovskites, MAPbBr$_3$, FAPbBr$_3$, MAPbI$_3$, and $\alpha$-FAPbI$_3$, at the Brillouin zone center using Raman and…
Photo- and charge-carrier induced ion migration is a major challenge when utilizing metal halide perovskite semiconductors for optoelectronic applications. For mixed iodide/bromide perovskites, the compositional instability due to light- or…
A rotating organic cation and a dynamically disordered soft inorganic cage are the hallmark features of hybrid organic-inorganic lead-halide perovskites. Understanding the interplay between these two subsystems is a challenging problem but…
We propose a new type of morphological instability in the diffusion-limited growth of faceted crystals from the vapor phase that can explain the formation of thin ice plates at temperatures near -15 C. The instability appears when the…
This study investigates the changes of magnetic ordering temperature via nano- and mesoscale structural features in an iron arsenide. Although magnetic ground states in quantum materials can be theoretically predicted from known crystal…
We report the synthesis and crystal structure of an organic inorganic compound, ethylenediammonium lead iodide, NH3CH2CH2NH3PbI4. Synchrotron based single crystal X-ray diffraction experiments revealed that the pristine and thermally…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…
We report inelastic light scattering from underdamped plasmons in azetidinium lead bromide (AzPbBr3). The plasmons are very strongly temperature dependent and serve as a soft mode for the semiconductor-insulator phase transition near TC…
Under continuous light illumination, it is known that localized domains with segregated halide compositions form in semiconducting mixed-halide perovskites, thus severely limiting their optoelectronic applications due to the negative…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Halide perovskite quantum dots exhibit cooperative optical phenomena that are absent in conventional semiconductor nanocrystals, including exciton superradiance, superabsorption, and biexciton superradiance within individual dots. Here we…
Tetramethylammonium (TMA) cadmium azide, is a new perovskite-like compound which undergoes a series of first-order phase transitions, including a ferroelastic transition above room temperature. Understanding the order-disorder structural…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
Hybrid organic-inorganic metal halide perovskites are emerging materials in photovoltaics, whose bandgap is one of the most crucial parameters governing their light harvesting performance. Here we present the temperature and photocarrier…
In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused…