Related papers: Correlation Matrix Method for Phonon Quasiparticle…
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
Phonon quasi-particles have been monumental in microscopically understanding thermodynamics and transport properties in condensed matter for decades. Phonons have one-to-one correspondence with harmonic eigenstates and their energies are…
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…
Thermodynamic stability and vibrational anharmonicity of single layer black phosphorene (SLBP) are studied using a spectral energy density (SED) method. Thermal stability of SLBP sheet is analyzed by computing phonon dispersion at 300 K,…
A large fraction of quantum science and technology requires low-temperature environments such as those afforded by dilution refrigerators. In these cryogenic environments, accurate thermometry can be difficult to implement, expensive, and…
The dynamics of quasicrystals is characterized by the existence of phason excitations in addition to the usual phonon modes. In order to investigate their interplay on an elementary level we resort to various one-dimensional model systems.…
Cubic silicon carbide phonon thermal conductivity has been calculated using anharmonic phonon analysis. The atomic interaction model was built using displacement-force data obtained with the High Efficiency Configuration Space Sampling…
We present an $\textit{ab initio}$ study of the thermodynamic properties of cubic CaSiO$_3$ perovskite (CaPv) over the pressure and temperature range of the Earth's lower mantle. We compute the anharmonic phonon dispersions throughout the…
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…
High-harmonic generation in solids has emerged as a powerful probe of ultrafast electron dynamics and lattice motion, and recent theoretical work has suggested that thermally driven lattice fluctuations can act as an effective source of…
In quasicrystals, the phason degree of freedom and the inherent anharmonic potentials lead to complex dynamics which cannot be described by the usual phonon modes of motion. We have constructed simple one-dimensional model systems, the…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…
Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction…
We propose a symmetry-based framework for constructing effective harmonic phonon models using a symmetry-adapted multipole basis. By decomposing the force-constant matrix into bond-centered electric multipoles, we identify the minimal…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
We investigate correlations between low-frequency vibrational modes and rearrangements in two-dimensional colloidal glasses composed of thermosensitive microgel particles which readily permit variation of sample packing fraction. At each…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…