Related papers: Revisiting thermal transport in CuCl: First-princi…
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…
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…
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…
One of the most accurate approaches for calculating lattice thermal conductivity, $\kappa_l$, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of…
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…
Machine learning has been widely used for predicting material properties. However, efficient prediction of lattice thermal conductivity ($\kappa_\mathrm{L}$) remains a long-standing challenge, primarily due to the scarcity of high-quality…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…
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…
Lattice thermal conductivity ($\kappa_L$) is a key physical property governing heat transport in solids, with direct relevance to thermoelectrics, thermal barrier coatings, and heat management applications. However, while experimental…
The lattice thermal conductivity ($\kappa_{\rm L} $) is a critical property of thermoelectrics, thermal barrier coating materials and semiconductors. While accurate empirical measurements of $\kappa_{\rm L} $ are extremely challenging, it…
Materials based on cubic tetrahedrites (Cu$_{12}$Sb$_{4}$S$_{13}$) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity…
The standard theoretical understanding of the lattice thermal conductivity, $\kappa_{\ell}$, of semiconductor alloys assumes that mass disorder is the most important source of phonon scattering. In contrast, we show that the hitherto…
Understanding the interplay between various design strategies (for instance, bonding heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal conductivity ($\kappa_l$) is indispensable for discovering novel…
First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
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$…
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…
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…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…