Related papers: Engineering Phonons in Compositionally Complex Car…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
In this work, we study thermal conductivity (k) of BC5, an ultra-hard diamondlike semiconductor material, using first-principles computations and analyze the effect of both isotopic disorder as well as length scale dependence. k of…
Type-I clathrate compounds have attracted a great deal of interest in connection with the search for efficient thermoelectric materials. These compounds constitute networked cages consisting of nano-scale tetrakaidecahedrons (14 hedrons)…
Increased power density in modern microelectronics has led to thermal management challenges which can cause degradation in performance and reliability. In many high-power electronic devices, the power consumption and heat removal are…
Recently, first principle-based prediction of lattice thermal conductivity $\kappa$ from the perturbation theory has achieved significant success. However, it only includes three-phonon scattering due to the assumption that four-phonon and…
The remarkable finding of this work is the linear correlation between the critical temperature of superconducting (SC) transition, Tc, and the room-temperature half-width of angular correlation of positron annihila- tion phonons (ACPAP),…
Using fluorite oxides as an example, this study broadens high-entropy ceramics (HECs) to compositionally-complex ceramics (CCCs) or multi-principal cation ceramics (MPCCs) to include medium-entropy and/or non-equimolar compositions. Nine…
We develop an approximate theory of phonon-induced topological insulation in Dirac materials. In the weak coupling regime, long wavelength phonons may favor topological phases in Dirac insulators with direct and narrow bandgaps. This…
We investigate the dispersion and temperature dependence of a number of phonons in the recently discovered superconductor CaC6 utilizing inelastic x-ray scattering. Four [00L] and two ab-plane phonon modes are observed, and measured at…
Our goals are to assist a non-practitioner understand likely resolution of the controversy about the boson that couples Cooper pairs in Cu oxides and to consider if high temperature superconductivity (HTS) in solid oxides might be related…
The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is…
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…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
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…
Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent…
Effective thermal management at variable and extreme temperatures face limitations for the development of novel energy and aerospace applications. Plasmonic approaches, shown to be capable of tailoring black-body emission, could be…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice…