Related papers: PARPHOM: PARallel PHOnon calculator for Moir\'e sy…
We propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies…
We have adapted R-matrix theory to calculate phonon scattering across systems of molecular to mesoscopic scale. The key novelty of this work is that the only required information about the scattering region are its normal modes, which are…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…
Twisted bilayer graphene exhibits electronic properties that are highly correlated with the size and arrangement of moir\'e patterns. While rigid rotation of two layers creates the topology of moir\'e patterns, local rearrangements of the…
Collective excitations of coupled electron-phonon systems are calculated for both monolayer and bilayer graphene, taking into account the non-perturbative Coulomb coupling between electronic excitations in graphene and the substrate…
Twisted bilayer systems host a wealth of emergent phenomena, such as flat-band superconductivity, ferromagnetism, and ferroelectricity, arising from moir\'e superlattices and unconventional interlayer coupling. Despite their central role,…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
Electrical and thermal transport across material interfaces is key for 2D electronics in semiconductor technology, yet their relationship remains largely unknown. We report a theoretical proposal to separate electronic and phononic…
A new implementation of stochastic many-body perturbation theory for periodic 2D systems is presented. The method is used to compute quasiparticle excitations in twisted bilayer phosphorene. Excitation energies are studied using stochastic…
Two-dimensional (2D) metals can host gapless plasmonic excitations, which strongly couple to electrons and thus may significantly affect superconductivity in layered materials. To investigate the dynamical interplay of the electron-electron…
Properties of phonons - quanta of the crystal lattice vibrations - in graphene have attracted strong attention of the physics and engineering communities. Acoustic phonons are the main heat carriers in graphene near room temperature while…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is…
The elastic collective modes of a moir\'e superlattice arise not from vibrations of a rigid crystal but from the relative displacement between the constituent layers. Despite their similarity to acoustic phonons, these modes, called…
We calculate the scattering rates of phonons on two-level systems in disordered trigonal and hexagonal crystals. We apply a model in which the two-level system, characterized by a direction in space, is coupled to the strain field of the…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
We analyze the band topology of acoustic phonons in 2D materials by considering the interplay of spatial and internal symmetries with additional constraints that arise from the physical context. These supplemental constraints trace back to…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
The need of mathematically formulate relations between composite materials' properties and its resonance response is growing. This is due the fast technological advancement in micro-material manufacturing, present in chips for instance. In…
Search for one dimensional (1D) van der Waals materials has become an urgent need to meet the demand as building blocks for high performance, miniaturized, lightweight device applications. Polyyne, a 1D atomic chain of carbon is the…