Related papers: Local structural disorder in crystalline materials
The mechanical behavior of porous materials depends strongly on porosity and pore geometry, but also on morphological parameters characterizing the spatial arrangement of pores. Here we use bond-based peridynamics to study effects of…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
Friction causes mechanical energy dissipation and material degradation in machinery and devices. While phononic friction is well understood via anharmonic lattice dynamics, the physics of electronic friction remains unclear due to…
We explore polaronic quantum transport in three-dimensional models of disordered organic crystals with strong coupling between electronic and vibrational degrees of freedom. By studying the polaron dynamics in a static disorder environment,…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
In this paper, we review the recent activity of our group on the study of disorder effects on systems displaying phase coherence. These studies have focused on both the electronic transport through mesoscopic metallic spin glasses, and cold…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
We derive a general theory of effective properties in metasolids based on phononic crystals with low frequency resonances. We demonstrate that in general these structures need to be described by means of a frequency-dependent and non-local…
Programmable materials hold great potential for many applications such as deployable structures, soft robotics, and wave control, however, the presence of instability and disorder might hinder their utilization. Through a combination of…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
Recent non-modal analyses have uncovered spectral instabilities in the quasinormal-mode spectrum of black holes; a phenomenon that intriguingly extends to spherically-symmetric exotic compact objects. These results point to a sensitivity of…
We review the theory of second--order (ferro--)elastic phase transitions, where the order parameter consists of a certain linear combination of strain tensor components, and the accompanying soft mode is an acoustic phonon. In…
Naturally occurring materials are often disordered, with their bulk properties being challenging to predict from the structure, due to the lack of underlying crystalline axes. In this paper, we develop a digital pipeline from…
We use a combination of neutron and X-ray total scattering measurements together with pair distribution function (PDF) analysis to characterise the variation in local structure across the orbital order--disorder transition in LaMnO$_3$. Our…
Using a large-N approach, we study the effect of disorder in the Kondo-screened phase of heavy-fermion materials. We demonstrate that the strong feedback between the hybridization and the conduction electron charge density magnifies the…
The design and fabrication of phononic crystals (PnCs) hold the key to control the propagation of heat and sound at the nanoscale. However, there is a lack of experimental studies addressing the impact of order/disorder on the phononic…