Related papers: High-throughput computational framework for lattic…
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…
Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…
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…
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,…
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…
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…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
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…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…
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,…
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…
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…
Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…
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…
Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
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…
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…
The development of efficient thermal energy management devices such as thermoelectrics, barrier coatings, and thermal data-storage disks often relies on compounds that possess very low lattice thermal conductivity ($\kappa_l$). Here, we…
The appearance of generative models has opened vast chemical spaces in the design of functional materials. Although machine learning interatomic potentials (MLIPs) have substantially accelerated phonon calculations, high-fidelity prediction…