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Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
Identifying and understanding the mechanisms behind strong phonon-phonon scattering in condensed matter systems is critical to maximizing the efficiency of thermoelectric devices. To date, the leading method to address this has been to…
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…
Cu-diamond composites are recognized as promising high-thermal-conductivity candidates for electronic cooling, offering tunable properties and competitive cost. However, their performance is significantly limited by the poor Cu/diamond…
Interface impedes heat flow in heterostructures and the interfacial thermal resistance (ITR) has become a critical issue for thermal dissipation in electronic devices. To explore the mechanism leading to the ITR, in this work, the dynamic…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
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 investigate the effect of confinement and orientation on the phonon transport properties of ultra-thin silicon layers of thicknesses between 1 nm-16 nm. We employ the modified valence force field method to model the lattice dynamics and…
This review discusses detector physics and Monte Carlo techniques for cryogenic, radiation detectors that utilize combined phonon and ionization readout. A general review of cryogenic phonon and charge transport is provided along with…
Motivated by the recent heat transport experiments in 2D antiferromagnets, such as La$_2$CuO$_4$, where the exchange coupling $J$ is larger than the Debye energy $\Theta_{\rm D}$, we discuss different types of relaxation processes for…
We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance…
Understanding microscopic heat conduction in thin films is important for nano/micro heat transfer and thermal management for advanced electronics. As the thickness of thin films is comparable to or shorter than a phonon wavelength, phonon…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
The broadband and ultrafast photoresponse of graphene has been extensively studied in recent years, although the photoexcited carrier dynamics is still far from being completely understood. Different experimental approaches imply either one…
We propose a theoretical framework for the detection of order parameter fluctuations in three dimensions using ultrafast coherent phonon spectroscopy. We focus our attention on long wavelength charge density fluctuations (plasmons), and…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
We outline a general approach to the computation of transport properties of interacting systems at low temperetures and frequencies. We show that if the fixed point and the irrelevant operators around it are known, then by studying the…
While thermal anisotropicity is a desirable materials property for many applications, including transverse thermoelectrics and thermal management in electronic devices, it remains elusive in practical natural compounds. In this work, we…