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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…
Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation…
Advances in light sources and time resolved spectroscopy have made it possible to excite specific atomic vibrations in solids and to observe the resulting changes in electronic properties but the mechanism by which phonon excitation causes…
We examine the interplay between electron correlations and phonons in an Anderson-Holstein impurity model with an Einstein phonon. When the phonons are slow compared to charge fluctuations (frequency $\omega_0 \ll U/2$, the onsite Coulomb…
We investigate the effect of tuning the phonon energy on the correlation effects in models of electron-phonon interactions using DMFT. In the regime where itinerant electrons, instantaneous electron-phonon driven correlations and static…
The Dirac dispersion of graphene limits the phase space available for energy transport between electrons and acoustic phonons at temperatures above the Bloch-Grueneisen temperature. Consequently, energy transport can be dominated by…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
To reach the next frontier in multimode nonlinear optics, it is crucial to better understand the classical and quantum phenomena of systems with many interacting degrees of freedom -- both how they emerge and how they can be tailored to…
We derive the steady-state electron distribution function for a semiconductor driven far from equilibrium by the inter-band photoexcitation assumed homogeneous over the nanoscale sample. Our analytical treatment is based on the…
The synthesis of ultra-long lived acoustic phonons in a variety of materials and device geometries could enable a range of new coherent information processing and sensing technologies; many forms of phonon dissipation pose a barrier to this…
The fluctuation-dissipation relation (FDR) links thermal fluctuations and dissipation at thermal equilibrium through temperature. Extending it beyond equilibrium conditions in pursuit of broadening thermodynamics is often feasible, albeit…
A condensate of pairs in an isolated, homogeneous, unpolarised, finite-size spin 1/2 Fermi gas at low nonzero temperature T, undergoes with time a phase change with a random component, due to coupling to the gas thermal phonons. With the…
Coupling to phonon modes is a primary mechanism of excitonic dephasing and energy loss in semiconductors. However, low-energy phonons in colloidal quantum dots and their coupling to excitons are poorly understood, since their experimental…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…