Related papers: Phonon modal analysis of thermal transport in ThO2…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Vanadium dioxide (VO$_{2}$) undergoes a first-order metal-insulator transition (MIT) upon cooling near room temperature, concomitant with structural change from rutile to monoclinic. Accurate characterization of lattice vibrations is vital…
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this…
We study properties of thermal transport and quantum many-body chaos in a lattice model with $N\to\infty$ oscillators per site, coupled by strong anharmonic terms. We first consider a model with only optical phonons. We find that the…
Thermal transport in nanoscale interconnects is dominated by intricate electron-phonon interactions and microstructural influences. As copper faces limitations at the nanoscale, tungsten and ruthenium have emerged as promising alternatives…
First-principles calculations are employed to investigate the phonon transport of BiCuOSe. Our calculations reproduce the lattice thermal conductivity of BiCuOSe. The calculated gruneisen parameter is 2.4~2.6 at room temperature, a fairly…
We demonstrate the coherent transport of thermal energy in superlattices by introducing a microscopic definition of the phonon coherence length. We demonstrate how to distinguish a coherent transport regime from diffuse interface scattering…
The presence of topological defects in a material can modify its electrical, acoustic or thermal properties. However, when a group of defects is present, the calculations can become quite cumbersome due to the differential equations that…
Motivated by recent experimental findings, we study the contribution of a quantum critical optical phonon branch to the thermal conductivity of a paraelectric system. We consider the proximity of the optical phonon branch to transverse…
We study coherent transport through a double quantum dot. Its two electronic leads induce electronic matter and energy transport and a phonon reservoir contributes further energy exchanges. By treating the system-lead couplings…
We report an investigation of the phonon thermal Hall effect in single crystal samples of Y$_2$Ti$_2$O$_7$, Dy$_2$Ti$_2$O$_7$, and DyYTi$_2$O$_7$. We measured the field-linear thermal Hall effect in all three samples. The temperature…
Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the lattice dynamics and thermodynamic properties…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…
Recently, massive efforts have been done on controlling thermal transport via coherent phonons in the various periodic nanostructures. However, the intrinsic lattice difference between the constituent materials inevitably generates the…
It is generally understood that Fourier's law does not describe ballistic phonon transport, which is important when the length of a material is similar to the phonon mean-free-path. Using an approach adapted from electron transport, we…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
Determining the types and concentrations of vacancies present in intentionally doped GaN is a notoriously difficult and long-debated problem. Here we use an unconventional approach, based on thermal transport modeling, to determine the…
The anharmonic behavior of phonons and intrinsic thermal conductivity associated with the Umklapp scattering in monolayer MoS2 sheet are investigated via first-principles calculations within the framework of density functional perturbation…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…