Related papers: Dynamic Local Structure in Caesium Lead Iodide: Sp…
The ability to control the structure of a crystalline solid on ultrafast timescales bears enormous potential for information storage and manipulation or generating new functional states of matter [1]. In many materials where the ultrafast…
Cs$_2$KInI$_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.24 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm$\bar{3}$m) is dynamically…
Understanding the structural and magnetic properties in layered hybrid organic-inorganic metal halide perovskites (HOIPs) is key for their design and integration in spin-electronic devices. Here, we have conducted a systematic study on ten…
Inorganic halide perovskites have emerged as a promising platform in a wide range of applications from solar energy harvesting to computing, and light emission. The recent advent of epitaxial thin film growth of halide perovskites has made…
Interacting many-particle systems can self-organize into a rich variety of crystalline structures. While symmetry provides a powerful framework for predicting whether transitions between crystal states are continuous or discontinuous,…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we…
Ruddlesden-Popper hybrid halide perovskite are quasi-two-dimensional materials with a layered structure and structural dynamics that are determined by the interplay between the organic and inorganic layers. While their optical properties…
Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…
We discuss the spatiotemporal behavior of local density and its relation to dynamical heterogeneity in a highly supercooled liquid by using molecular dynamics simulations of a binary mixture with different particle sizes in two dimensions.…
Two seemingly similar crystal structures of the low-temperature (~100 K) MAPbX$_3$ (X=I,Br,Cl) perovskites, but with different relative Methylammonium (MA) ordering, have appeared as representatives of this orthorhombic phase.…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
Halide perovskites are a versatile class of semiconductors employed for high performance emerging optoelectronic devices, including flexoelectric systems, yet the influence of their ionic nature on their mechanical behaviour is still to be…
Iodide elpasolites (or double perovskites, A2B'B"I6, B' = M+, B" = M3+) are predicted to be promising alternatives to lead-based perovskite semiconductors for photovoltaic and optoelectronic applications, but no iodide elpasolite has ever…
The ability to spatially modulate the electronic properties of solids has led to landmark discoveries in condensed matter physics as well as new electronic applications. Although crystals of strongly correlated metals exhibit a diverse set…
Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and also help to manipulate the material properties as desired. As…
The tri-layered perovskite Sr4Rh3O10 is reported for the first time. High-pressure and high-temperature heating (6 GPa and 1500 C) brought about successful preparation of a polycrystalline sample of the expected member at n=3 of…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
2D organic-inorganic hybrid perovskites (2DHPs) consist of alternating anionic metal-halide and cationic organic layers. They have widely tunable structural and optical properties. We review the role of the organic cation in defining the…