相关论文: First-principles study of UO$_2$ lattice thermal-c…
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…
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 $\mathrm{Bi_2Te_3}$…
We calculate the electronic thermal conductivity in a d-wave superconductor, including both the effect of impurity scattering and inelastic scattering by antiferromagnetic spin fluctuations. We analyze existing experiments, particularly…
Electron-phonon interaction has been well known to create major resistance to electron transport in metals and semiconductors, whereas less studies were directed to its effect on the phonon transport, especially in semiconductors. We…
Half-Heusler compounds usually exhibit relatively higher lattice thermal conductivity that is undesirable for thermoelectric applications. Here we demonstrate by first-principles calculations and Boltzmann transport theory that the BiBaK…
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…
Understanding the thermal conductivity of chromium doped V2O3 is crucial for optimizing the design of selectors for memory and neuromorphic devices. We utilized the time-domain thermoreflectance technique to measure the thermal conductivity…
Using the micro-canonical picture of transport -- a framework ideally suited to describe the dynamics of closed quantum systems such as ultra-cold atom experiments -- we show that the exact dynamics of non-interacting fermions and bosons…
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of…
We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic…
We use an x-ray free-electron laser to study the ultrafast lattice dynamics following above band-gap photoexcitation of the incipient ferroelectric potassium-tantalate, \kto. % We use ultrafast near-UV (central wavelength 266\,nm and 50 fs…
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
We study finite-temperature properties of ultracold four-component mixtures of alkaline-earth-like atoms in optical lattices that can be effectively described by the two-band spin-$1/2$ Hubbard model including the Hund's exchange coupling…
In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…
We investigate the electronic and vibrational spectra of SrTiO$_3$, as well as the coupling between them, using first-principles calculations. We compute electron-phonon scattering rates for the three lowest-energy conduction bands and use…
The phonon thermal transport properties of twisted bi-layer graphene are investigated using lattice dynamics and the Boltzmann transport equation. The thermal conductivities of 13.2 and 21.8 twisted configurations are 56% and 36% lower than…
The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear…
For high efficiency thermoelectric power conversion not only improvement of materials properties but also prediction and synthesis of new thermoelectric materials is needed. Here we have carried out a systematic investigation on…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…