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The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
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…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
Engineering phonon transport in physical systems is a subject of interest in the study of materials and plays a crucial role in controlling energy and heat transfer. Of particular interest are non-reciprocal phononic systems, which in…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
Defect related disorder during InN growth is a major challenge for making high performance electronic and optoelectronic devices. This is partly because film quality is often described using reactor specific settings instead of general…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
In both particle and wave descriptions of phonons, the dense, aperiodically arranged interfaces in aperiodic superlattices are expected to strongly attenuate thermal transport due to phonon-interface scattering or broken long-range…
Superlattices provide a great platform for studying coherent transportation of low-frequency phonons, which are the main issues in mastering the manipulation of heat conduction. Studies have shown that the dominating characteristics in the…
In this work we present the results of an inelastic x-ray scattering experiment detailing the behavior of the transverse acoustic [110] phonon in BaFe2As2 as a function of temperature. When cooling through the structural transition…
Nonequilibrium multi-carrier thermal transport is essential for both scientific research and technological applications in electronic, spintronic, and energy conversion devices. This article reviews the fundamentals of phonon, electron,…
We have investigated the effect of interlayer twist angle on lattice thermal conductivity (LTC) and band gap renormalization in boron nitride and carbon Moir\'e diamanes. Moment tensor potentials were used for calculating energies and…
We formulate and study the effective low-energy quantum theory of interacting long-wavelength acoustic phonons in carbon nanotubes within the framework of continuum elasticity theory. A general and analytical derivation of all three- and…
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…
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice…
We extend concepts from microwave engineering to thermal interfaces and explore the principles of impedance matching in 1D. The extension is based on the generalization of acoustic impedance to non linear dispersions using the contact…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
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…