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Prediction models of lattice thermal conductivity have wide applications in the discovery of thermoelectrics, thermal barrier coatings, and thermal management of semiconductors. kL is notoriously difficult to predict. While classic models…
The lattice thermal conductivity ($\kappa_{\ell}$) is a key materials property in power electronics, thermal barriers, and thermoelectric devices. Identifying a wide pool of compounds with low $\kappa_{\ell}$ is particularly important in…
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
We propose a size-consistent Gr\"uneisen-quasiharmonic approach (GQA) to calculate the lattice thermal conductivity $\kappa_l$ where the Gr\"uneisen parameters that measure the degree of phonon anharmonicity are calculated directly using…
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…
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…
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…
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…
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…
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the…
Numerical calculations of lattice thermal conductivity are reported for the binary alloys NiPd and NiPt. The present work is a continuation of an earlier paper by us [PRB, 72, 214207 (2005)]which had developed a theoretical framework for…
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…
mDCThermalC is a program written in Python for computing lattice thermal conductivity of crystalline bulk materials using the modified Debye-Callaway model. Building upon the traditional Debye-Callaway theory, the modified model obtains 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…
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.…
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…
We report on evaluation of lattice thermal conductivity of GeTe/Sb$_{2}$Te$_{3}$ superlattice (SL) by using femtosecond coherent phonon spectroscopy at various lattice temperatures. The time-resolved transient reflectivity obtained in…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…