Related papers: Data-Driven Exploration and Insights into Temperat…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
The inelastic nature of 3-phonon processes is investigated within the framework of perturbation theory and linearized Boltzmann Transport Equation. By considering the energy conservation rule governing this type of interactions in a…
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…
We report a Raman study of the effect of temperature on the self-energies of optical phonons in a number of transition metals with hexagonal-close-packed structure. Anisotropic softening of phonon energies and narrowing of phonon linewidths…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…
The phonon density-of-states (DOS) summarizes the lattice vibrational modes supported by a structure, and gives access to rich information about the material's stability, thermodynamic constants, and thermal transport coefficients. Here, we…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Phonons are the primary heat carriers in non-metallic solids. In compositionally heterogeneous materials, the thermal properties are believed to be mainly governed by the disrupted phonon transport due to mass disorder and strain…
Phonons, the quanta of lattice vibrations, are primary heat carriers for semiconductors and dielectrics. The demand of effective phonon manipulation urgently emerges, because the thermal management is crucial for the ongoing development of…
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…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…