Related papers: Revisiting thermal transport in CuCl: First-princi…
We investigate the role of the quartic anharmonicity in lattice dynamics and thermal transport of type-I clathrate Ba$_{8}$Ga$_{16}$Ge$_{30}$ based on \textit{ab initio} self-consistent phonon calculations. We show that the strong quartic…
Mixed anion halide-chalcogenide materials have attracted considerable attention due to their exceptional optoelectronic properties, making them promising candidates for various applications. Among these, CuBiSeCl_2 has recently been…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient thermoelectric energy conversion. By exploiting an empirical…
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms…
The lattice thermal conductivity (LTC) of Ga$_2$O$_3$ is an important property due to the challenge in the thermal management of high-power devices. We develop machine-learned neuroevolution potentials for single-crystalline…
We report the discovery of temperature-invariant ultralow thermal conductivity ($\kappa$) in monolayer $\beta'$-In$_2$Se$_3$, a two-dimensional ferroelectric crystal with in-plane polarization. Using a combination of generalized Wigner…
The inelastic nature of 3-phonon processes is investigated within the framework of perturbation theory and linearized Boltzmann Transport Equation. By considering the energy conservation rule governing this type of interactions in a…
Insulating quantum magnets lie at the forefront both of fundamental research into quantum matter and of technological exploitation in the increasingly applied field of spintronics. In this context, the magnetic thermal transport is a…
Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs generally underestimate the lattice thermal conductivity (LTC) of…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
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…
Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…
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,…
Thermal conductivity is a fundamental material property but challenging to predict, with less than 5% out of about $10^5$ synthesized inorganic materials being documented. In this work, we extract the structural chemistry that governs…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the…