Related papers: Phonon Band Center: A Robust Descriptor to Capture…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
Lattice vibrations of point defects are essential for understanding non-radiative electron and hole capture in semiconductors as they govern properties including persistent photoconductivity and Shockley-Read-Hall recombination rate.…
The breakdown of the quasiparticle approximation (QPA) for phonons in strongly anharmonic materials necessitates advanced first-principles frameworks for accurate lattice dynamics and thermal transport predictions. We develop a…
Alkali metal-based compounds have garnered significant attention due to their exceptionally low lattice thermal conductivity, which is crucial for applications in thermoelectric energy conversion and thermal barrier coatings. However, the…
Thermal boundary resistance is a critical quantity that controls heat transfer at the nanoscale, which is primarily related to interfacial phonon scattering. Here, we combine lattice dynamics calculations and inputs from first principles ab…
The effect of inclusion of the planar phonon anisotropy on thermo-electrical behavior of graphene is analyzed. Charge transport is simulated by means of Direct Simulation Monte Carlo technique coupled with numerical solution of the phonon…
Using a full dispersion description of phonons, the thermal conductivities of bulk Si and Bi2Te3 are evaluated using a Landauer approach and related to the conventional approach based on the Boltzmann transport equation. A procedure to…
Thermal boundary conductance (TBC) is critical in many thermal and energy applications. A decades-old puzzle has been that many of the measured TBCs, such as those well characterized across Al/Si and ZnO/GaN interfaces, significantly exceed…
The room temperature thermal diffusivity of high T$_c$ materials is dominated by phonons. This allows the scattering of phonons by electrons to be discerned. We argue that the measured strength of this scattering suggests a converse…
Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
Heat transport in low-dimensional systems has attracted enormous attention from both theoretical and experimental aspects due to its significance to the perception of fundamental energy transport theory and its potential applications in the…
Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…
We calculate the lattice dielectric function of strongly anharmonic rutile $\mathrm{TiO}_2$ from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the $\Gamma$ point phonons is essential for determining optical…
Dopants play an important role in improving electrical and thermal transport. In the traditional perspective, a dopant suppresses lattice thermal conductivity kL by adding point defect (PD) scattering term to the phonon relaxation time,…
Thermoelectric phenomena in magnetic materials present tantalizing possibilities for manipulating spin-information using heat in future 'spin caloritronic' devices. Key to unraveling their underlying physics is to understand spin-lattice…
Strange metals exhibit universal linear-in-temperature resistivity described by a Planckian scattering rate, the origin of which remains elusive. By employing a novel approach inspired by quantum optics, we arrive at the coherent state…
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…