相关论文: Dynamical lattice thermal conductivity, Shastry su…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
Starting from our previous work where we have obtained a system of coupled integro-differential equations for acoustic sound waves and phonon density fluctuations in 2D crystals, we derive here the corresponding hydrodynamic equations 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 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…
The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density…
Topological semimetals are currently attracting increasing interest due to their potential applications in topological qubits and low-power electronics, which are closely related to their thermal transport properties. In this work, by…
A solid with larger sound speeds exhibits higher lattice thermal conductivity (k_{lat}). Diamond is a prominent instance where its mean sound speed is 14400 m s-1 and k_{lat} is 2300 W m-1 K-1. Here, we report an extreme exception that CuP2…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
One-dimensional particle chains are fundamental models to explain anomalous thermal conduction in low-dimensional solids like nanotubes and nanowires. In these systems the thermal energy is carried by phonons, i.e. propagating lattice…
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
The intrinsic lattice thermal conductivity of MoS$_2$ is an important aspect in the design of MoS$_2$-based nanoelectronic devices. We investigate the lattice dynamics properties of MoS$_2$ by first principles calculations. The intrinsic…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…
Modeling the high-$T$ paramagnetic state of bulk UO$_2$ by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the $f$ electrons in U atoms, the lattice thermal conductivity of bulk UO$_2$ is investigated by the…
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…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…