Related papers: Decoherent phonon effects in fast atom-surface sca…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
A combined experimental and computational methodology for interrogating the phonon contribution to polaron formation in real materials is developed. Using LiF as an example, we show that the recent ab-initio theory of Sio et. al [PRL 122,…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
The s-wave pion-kaon ($\pi K$) scattering lengths at zero momentum are calculated in lattice QCD with sufficiently light $u/d$ quarks and strange quark at its physical value by the finite size formula. The light quark masses correspond to…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…
We use our recently proposed microscopic modeling in the framework of linear response theory to investigate the complete phonon dispersion, the phonon density of states, certain phonon-induced electronic charge distributions and charge…
We present the vibrational properties and phonon dispersion for quasi-2D hybrid organic-inorganic perovskites (BA)$_2$CsPb$_2$I$_7$, (HA)$_2$CsPb$_2$I$_7$, (BA)$_2$(MA)Pb$_2$I$_7$, and (HA)$_2$(MA)Pb$_2$I$_7$ calculated from first…
There is a growing consensus that the exceptional optoelectronic properties of metal halide perovskites (MHPs) are largely due to the peculiar interplay between the inorganic cage lattice, composed of a labile network of corner-sharing…
There is still a gap in understanding phonons scattering by geometrical defects at the nanoscale, and it remains a significant challenge for heat transfer management in nanoscale devices and systems. In this study, we aim to explore the…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
This study presents a numerical investigation of solid-core photonic crystal fibers with circular and hexagonal cladding geometries. The goal is to optimize optical parameters for nonlinear photonics and environmental sensing.…
One way to reduce the lattice thermal conductivity of solids is to induce additional phonon surface scattering through nanostructures. However, how phonons interact with boundaries, especially at the atomic level, is not well understood. In…
Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction…
We simulate propagation of phonon-polaritons (admixtures of polar lattice vibrations and electromagnetic waves) in ferroelectric LiNbO3 with a model that consists of a spatially periodic array of harmonic oscillators coupled to THz…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
We calculate the inelastic scattering rates and the hot electron inelastic mean free paths for both monolayer and bilayer graphene on a polar substrate. We study the quasiparticle self-energy by taking into account both electron-electron…