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In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory…
In order to fully understand nanoscale heat transport it is necessary to spectrally characterize phonon transmission in nanostructures. Towards this goal we have developed a microfabricated phonon spectrometer. We utilize microfabricated…
The phonon density-of-states (DOS) summarizes the lattice vibrational modes supported by a structure, and gives access to rich information about the material's stability, thermodynamic constants, and thermal transport coefficients. Here, we…
The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model,…
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…
In single unit-cell FeSe grown on SrTiO3, the superconductivity transition temperature features a significant enhancement. Local phonon modes at the interface associated with electron-phonon coupling may play an important role in the…
Extreme near-field heat transfer between metallic surfaces is a subject of debate as the state-of-the-art theory and experiments are in disagreement on the energy carriers driving heat transport. In an effort to elucidate the physics of…
Within a phonon-assisted resonance level model we develop a self-consistent procedure for calculating electron transport currents in molecular junctions with intermediate to strong electron-phonon interaction. The scheme takes into account…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
The all-temperature magnon (ATM) theory [J. Phys. Condens. Matter 21, 336003/1-14, 2009] has been used to analyze the temperature dependence of magnetization as well as the internal energy components of a mono-domain ferromagnetic solid.…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
Similar to electron waves, the phonon states in semiconductors can undergo changes induced by external boundaries. Modification of acoustic phonon spectrum in structures with periodically modulated elastic constant or mass density -…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…
We present a tunable phononic crystal which undergoes a phase transition from mechanically insulating to mechanically transmissive (metallic). Specifically, in our simulations for a phononic lattice under biaxial tension ($\sigma_{xx}…
Owing to their long phonon mean free paths (MFPs) and high thermal conductivity, carbon nanotubes (CNTs) are ideal candidates for, e.g., removing heat from electronic devices. It is unknown, however, how the intrinsic phonon MFPs depend on…
The understanding of extreme near-field heat transport across vacuum nanogaps between polar dielectric materials remains an open question. In this work, we present a molecular dynamic simulation of heat transport across MgO-MgO nanogaps,…
Thermal management at silicon-diamond interface is critical for advancing high-performance electronic and optoelectronic devices. In this study, we calculate the interfacial thermal conductance between silicon and diamond using machine…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
Aluminum scandium nitride alloy (Al1-xScxN) is regarded as a promising material for high-performance acoustic devices used in wireless communication systems. Phonon scattering and heat conduction processes govern the energy dissipation in…
Thermal transport in low-dimensional semiconductors is crucial for advancing thermal management in nanoelectronics, quantum devices, and thermoelectric devices. Recent molecular dynamics (MD) studies have identified a nonmonotonic…