Related papers: Discovery of enhanced lattice dynamics in a single…
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
The bandgap tunability of mixed-halide perovskites makes them promising candidates for light emitting diodes and tandem solar cells. However, illuminating mixed-halide perovskites results in the formation of segregated phases enriched in a…
Halide pervoskites are an important class of semiconducting materials which hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
Entropy transfer in metal halide perovskites, characterized by significant lattice anharmonicity and low stiffness, underlies the remarkable properties observed in their optoelectronic applications, ranging from solar cells to lasers. The…
Lead halide perovskites (LHPs) have emerged as an excellent class of semiconductors for next-generation solar cells and optoelectronic devices. Tailoring physical properties by fine-tuning the lattice structures has been explored in these…
Lattice dynamics for five ordered PMN supercells were calculated from first principles by the frozen phonon method. Maximal symmetries of all supercells are reduced by structural instabilities. Lattice modes corresponding to these…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…
We have determined the lattice dynamics of MgSiO$_3$ perovskite (bridgmanite) by a combination of single-crystal inelastic x-ray scattering and ab initio calculations. We observe a remarkable agreement between experiment and theory, and…
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.…
Intense, single-cycle terahertz (THz) pulses offer a promising approach for understanding and controlling the properties of a material on an ultrafast time scale. In particular, resonantly exciting phonons leads to a better understanding of…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…
Elucidating the factors limiting quantum coherence in real materials is essential to the development of quantum technologies. Here we report a strategic approach to determine the effect of lattice dynamics on spin coherence lifetimes using…
The hybrid halide perovskite CH3NH3PbI3 exhibits a complex structural behaviour, with successive transitions between orthorhombic, tetragonal and cubic polymorphs at ca. 165 K and 327 K. Herein we report first-principles lattice dynamics…
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing fine-tuning of structural, electronic, and optical…
Materials based on the cubic perovskite unit cell continue to provide the basis for technologically important materials with two notable recent examples being lead-based relaxor piezoelectrics and lead-based organic-inorganic halide…