Related papers: Giant Anharmonic Phonon Scattering in PbTe
The low thermal conductivity of piezoelectric perovskites is a challenge for high power transducer applications. We report first principles calculations of the thermal conductivity of ferroelectric PbTiO$_3$ and the cubic nearly…
Recent discoveries of materials with ultra-low thermal conductivity open a pathway to significant developments in the field of thermoelectricity. Here, we conduct a comparative study of three chemically similar antimonides to establish the…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phonons with arbitrary wavevectors. The method is used to study…
The description of nonequilibrium states of solids in a simplified manner is a challenge in the field of ultrafast dynamics. Here, the phonon thermalization in solids through the three-phonon scatterings is investigated by solving the…
We study the heat relaxation in current biased metallic films in the regime of strong electron-phonon coupling. A thermal gradient in the direction normal to the film is predicted, with a spatial temperature profile determined by the…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzmann transport equation(BTE) for phonons. Within the…
Prior experimental studies showed that nanowires are promising structures for improving the thermoelectric performance of practical thermoelectric materials due to the strongly induced phonon-boundary scattering. However, few studies…
We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conductivity of CsPbBr3 phase change perovskite, by using advanced…
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…
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,…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
We propose a theoretical model of a ferroelectric metal where spontaneous electric polarization coexists with the conducting electrons. In our model we adopt a scenario when conducting electrons interact with two soft transverse optical…
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 study nondiffusive thermal transport by phonons at small distances within the framework of the Boltzmann transport equation (BTE) and demonstrate that the transport is significantly affected by the distribution of phonons emitted by the…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…