Related papers: Ligand-Controlled Phonon Dynamics in CsPbBr3 Nanoc…
Despite their puzzling vibrational characteristics that include strong signatures of anharmonicity and thermal disorder already around room temperature, halide perovskites exhibit favorable optoelectronic properties for applications in…
Establishing a way to control magnetic dynamics and elementary excitations (magnons) is crucial to fundamental physics and the search for novel phenomena and functions in magnetic solid-state systems. Electromagnetic waves have been…
Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in…
We calculate the shift in emission frequency of the trion and biexciton (relative to that of the single exciton) for nanocrystals (NCs) of inorganic perovskites CsPbBr3 and CsPbI3. The calculations use an envelope-function k.p model…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
A quantum Langevin model, similar to models used recently for optomechanics, was used to predict intermodulation phonon sidebands (IPS). Ab initio calculations of anharmonic phonons in rocksalt NaBr showed these spectral features as…
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…
Nanostructured rare-earth-ion doped materials are increasingly being investigated for on-chip implementations of quantum information processing protocols as well as commercial applications such as fluorescent lighting. However, achieving…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
Phonon lasers, exploiting coherent amplifications of phonons, have been a cornerstone for exploring nonlinear phononics, imaging nanomaterial structures, and operating phononic devices. Very recently, by levitating a nanosphere in an…
Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…
Using time resolved ultrafast spectroscopy, we have demonstrated that the far infrared (FIR) excitations in ferroelectric crystals may be modified through an arsenal of control techniques from the fields of guided waves, geometrical and…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
The way nuclear motion affects electronic responses has become a very hot topic in materials science. Coherent acoustic phonons can dynamically modify optical, magnetic and mechanical properties at ultrasonic frequencies, with promising…
Lead halide hybrid perovskites consist of an inorganic framework hosting a molecular cation located in the interstitial space. These compounds have been extensively studied as they have been identified as promising materials for…
Nitride perovskites are an emerging class of materials predicted to exhibit diverse functional properties, yet remain underexplored due to synthesis challenges of oxygen-free nitrides. Recently, LaMoN$_3$ has been reported as an oxygen-free…
The inherent crystal anisotropy of hexagonal boron nitride (hBN) sustains naturally hyperbolic phonon polaritons, i.e. polaritons that can propagate with very large wavevectors within the material volume, thereby enabling optical…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
The lead halide perovskite nanocrystals embedded into a glass matrix exhibit strong interaction with light and demonstrate exceptional optical and spin related features along with long-term chemical and physical stability. We apply the spin…