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Owing to their long phonon mean free paths (MFPs) and high thermal conductivity, carbon nanotubes (CNTs) are ideal candidates for, e.g., removing heat from electronic devices. It is unknown, however, how the intrinsic phonon MFPs depend on…
The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…
Tailored magnon-phonon hybrid systems, where high overtone bulk acoustic resonators couple resonantly to the magnonic mode of a ferromagnetic thin film, are considered optimal for the creation of acoustic phonons with a defined circular…
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study,…
Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
Interfacial thermal transport is critical for many thermal-related applications such as heat dissipation in electronics. While the total interfacial thermal conductance (ITC) can be easily measured or calculated, the ITC spectral mapping…
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…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Intense, single-cycle terahertz (THz) pulses offer a promising approach for understanding and controlling the properties of a material on an ultrafast time scale. In particular, resonantly exciting phonons leads to a better understanding of…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
We use variable-temperature x-ray thermal diffuse scattering and inelastic scattering to investigate the lattice dynamics in single crystals of multiferroic CaMn7O12 which undergo a series of orbital and magnetic transitions at low…
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 coherent lattice vibrations significantly impact physical and chemical processes in solids, such as heat transfer, displacive phase transitions, and thermal conductivity. Thus, probing lattice dynamics in real-space and real-time is…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
Anharmonic decay of coherent optical phonons in semimetal Sb has been investigated by using a femtosecond pump-probe technique. The coherent $A_{1g}$ mode is observed in time domain in a wide temperature range of 7 - 290 K. The decay rate…
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…
Molybdenum sulfides are in the spotlight of materials science thanks to their interesting properties for applications in optoelectronics, nanocomposites, lubricants, and catalysis. The structural characterization of Molybdenum sulfides is a…