Related papers: Ab initio variational approach for evaluating latt…
We propose a first-principles model of minimum lattice thermal conductivity ($\kappa_{\rm L}^{\rm min}$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic…
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…
High-temperature bad-metal transport has been recently studied both theoretically and in experiments as one of the key signatures of strong electronic correlations. Here we use the dynamical mean field theory (DMFT) and its cluster…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
The Lorenz ratio serves as a measure to compare thermal and electric conductivities of metals. Recent experiments observed small Lorenz ratios in the compensated metal WP$_2$, indicating that charge flow is strongly favored over heat…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
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…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
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…
Predicting nanoscale thermal transport in dielectrics requires models, such as the Boltzmann transport equation (BTE), that account for phonon boundary scattering in structures with complex geometries. Although the BTE has been validated…
Cascaded or central-moment-based lattice Boltzmann method (CLBM) is a relatively recent development in the LBM community, which has better numerical stability and naturally achieves better Galilean invariance for a specified lattice…
Alloys based on lanthanum phosphate (LaPO$_{4}$) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of…
We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Gr${\rm \ddot{u}}$neisen behavior in a…
Transient absorption spectroscopy is routinely used to study the electron dynamics in plasmonic gold nanoparticles. Typically, the transient absorption bleach is analyzed as measure for the electron temperature. However, the implicitly…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio}…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
The breakdown of the quasiparticle approximation (QPA) for phonons in strongly anharmonic materials necessitates advanced first-principles frameworks for accurate lattice dynamics and thermal transport predictions. We develop a…
New method to simulate heat transport in multiphase lattice Boltzmann (LB) method is proposed. The energy transport equation needs to be solved when phase boundaries are present. Internal energy is represented by an additional set of…
The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior…