Related papers: Mapping Thermoelectric Transport in a Multicompone…
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms…
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…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
Semiconductor alloys exhibit a strong dependence of effective thermal conductivity on measurement frequency. So far this quasi-ballistic behaviour has only been interpreted phenomenologically, providing limited insight into the underlying…
Structural defects in one-dimensional heat conductors couple longitudinal (stretching) and transverse (bending) vibrations. This coupling results in the scattering of longitudinal phonons to transverse phonons and backwards. We show that…
We present a first-principles study of the cross-plane thermal conductivity $\kappa_{\perp}$ in a wide variety of semiconductor thin films. We introduce a simple suppression model that matches variance-reduced Monte Carlo simulations with…
Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…
We investigate the evolution of the cross-plane thermal conductivity $\kappa$ of superlattices (SLs) as interfaces change from perfectly abrupt to totally intermixed, by using non-equilibrium molecular dynamics simulations in combination…
A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse…
High-entropy alloys are characterized by high configurational entropy. Since the discovery of high-entropy alloys (HEA) in 2004, entropy engineering has provided a promising direction for exploiting composition, lattice disorder, band…
We investigate the semiclassical electronic transport properties of the bilayer silicene-like system in the presence of charged impurity. The trigonal warping due to the interlayer hopping, and its effect to the band structure of bilayer…
Recent theoretical and experimental research suggests that $\theta$-TaN is a semimetal with high thermal conductivity ($\kappa$), primarily due to the contribution of phonons ($\kappa_\texttt{ph}$). By using first-principles calculations,…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
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…
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…
Two-dimensional (2-D) transition metal dichalcogenides (TMDs) have shown numerous interesting physical and chemical properties, making them promising materials for electronic, optoelectronic, and energy applications. Tuning thermal…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…
Numerical calculations of lattice thermal conductivity are reported for the binary alloys NiPd and NiPt. The present work is a continuation of an earlier paper by us [PRB, 72, 214207 (2005)]which had developed a theoretical framework for…
We study a theoretical model for the magnetothermal conductivity of a spin-1/2 ladder with low exchange coupling ($J\ll\Theta_D$) subject to a strong magnetic field $B$. Our theory for the thermal transport accounts for the contribution of…