Related papers: The Phonon Quasiparticle Approach for Anharmonic P…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
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…
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…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
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…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reproduce a number of properties observed in real crystals, the…
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…
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…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
To address the effects of lattice anharmonicity across the perovskite to post-perovskite transition in MgSiO$_3$, we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on \textit{ab initio} molecular…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…