Related papers: Evolution of Phonon Transport Across Structural Ph…
The proximity to structural phase transitions in IV-VI thermoelectric materials is one of the main reasons for their large phonon anharmonicity and intrinsically low lattice thermal conductivity $\kappa$. However, the $\kappa$ of GeTe…
Crystalline compounds exhibiting low-frequency rattling phonons constitute an important class of high-performance thermoelectrics owning to their intrinsically very low lattice thermal conductivity ($\kappa_{l}$). Theoretical approach that…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there…
Excitations and scatterings among the quantized lattice vibrations, i.e., phonons, govern the lattice thermal conductivity ($\kappa_l$) in crystalline solids. Therefore, effective modulation of $\kappa_l$ can be achieved through selective…
In this work, we systematically investigate the lattice thermal conductivity ($\kappa_L$) of LaMoN$_3$ in the $C$2/$c$ and $R$3$c$ phases using first-principles calculations combined with the Boltzmann transport equation. In the $C$2/$c$…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
Peierls-Boltzmann transport equation, coupled with third-order anharmonic lattice dynamics calculations, has been widely used to model lattice thermal conductivity ($\kappa_{l}$) in bulk crystals. However, its application to materials with…
We present a study of thermal conductivity, $\kappa$, in undoped and doped strontium titanate in a wide temperature range (2-400 K) and detecting different regimes of heat flow. In undoped SrTiO$_{3}$, $\kappa$ evolves faster than cubic…
Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. In this work, we predict the…
We present a machine-learning interatomic potential (MLIP) framework, which substantially accelerates the prediction of lattice thermal conductivity for both particle-like and wave-like thermal transport, including three-phonon and…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
We have measured the thermal conductivity in the ab-plane, $\kappa$ab, and along the c-axis, $\kappa$c, of single crystals of the S = 1/2 triangular-lattice antiferromagnet Ba3CoSb2O9 in zero field and magnetic fields. In zero field, it has…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
Lattice thermal conductivity ($\kappa_{lat}$) of MgSiO$_3$ postperovskite (MgPPv) under the Earth's lower mantle high pressure-temperature conditions is studied using the phonon quasiparticle approach by combing \textit{ab initio} molecular…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
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…
Thermal transport in highly anharmonic, amorphous, or alloyed materials often deviates from the predictions of conventional phonon-based models. First-principles approaches have introduced a coherent contribution to account for these…
We investigate the microscopic mechanism of ultralow lattice thermal conductivity ($\kappa_l$) of TlInTe$_2$ and its weak temperature dependence using a unified theory of lattice heat transport that considers contributions arising from the…
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…