Related papers: Revisiting thermal transport in CuCl: First-princi…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
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…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is…
Understanding interfacial thermal transport is essential for improving thermal management in high-speed power electronic devices, where the efficient removal of excess heat is a critical challenge. In this study, a machine learning…
First-principles calculations demonstrate an exceptional decoupling of charge and thermal transport along the \textit{a}-axis in CuBiSCl$_2$. The material achieves superior electron mobility (138 cm$^2$/V$\cdot$s at 300 K) through…
The Wiedemann-Franz (WF) law, relating the electronic thermal conductivity ($\kappa_{\rm e}$) to the electrical conductivity, is vital in numerous applications such as in the design of thermoelectric materials and in the experimental…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
The thermal conductivity $\kappa$ of a material is an important parameter in many different applications. Optimization strategies of $\kappa$ often require insight into the dominant phonon scattering processes of the material under study.…
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 report on low-temperature heat-transport properties of the spin-1/2 triangular-lattice antiferromagnet Cs$_2$CuCl$_4$. Broad maxima in the thermal conductivity along the three principal axes, observed at about 5 K, are interpreted in…
We calculate the lattice thermal conductivity ($\kappa$) for cubic (zinc-blende) and hexagonal (wurtzite) phases for 8 semiconductors using $\textit{ab initio}$ calculations and solving the Phonon Boltzmann Transport Equation, explaining…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
We here numerically investigate the heat transport behavior in a one-dimensional lattice with a soft-type (ST) anharmonic interparticle interaction. It is found that with the increase of system's temperature, while the introduction of ST…
Lattice thermal conductivity (kL) is a crucial physical property of crystals with applications in thermal management, such as heat dissipation, insulation, and thermoelectric energy conversion. However, accurately and rapidly determining kL…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
An increasing number of theoretical calculations on few-layer materials have been reporting a non-zero sound velocity for all three acoustic phonon modes. In contrast with these reports, here we show that the lowest phonon dispersion branch…
Diminution of the thermal conductivity is a crucial aspect in thermoelectric research. We report a systematic and significant reduction of the cross-plane thermal conductivity in a model system consisting of DC sputtered TiNiSn and HfNiSn…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…