Related papers: First principles phonon calculations in materials …

This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some of the thermal properties of interest and describe how they…

The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…

First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel…

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open…

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 lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically…

Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…

Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…

First-principles calculations have become a powerful tool to exclude the Edisonian approach in search of novel 2d materials. However, no universal first-principles criteria to examine the realizability of hypothetical 2d materials have been…

Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…

A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…

Phonons play a key role in the physical properties of materials, and have long been a topic of study in physics. While the effects of phonons had historically been considered to be a hindrance, modern research has shown that phonons can be…

There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining…

Solid materials may appear static, but at the atomic scale they are in constant vibrational motion. These vibrations, described by phonons, govern many key material properties, including structural stability, mechanical strength, optical…

The existing techniques of account for the phonon dispersion are computationally costly, while its impact on a variety of thermodynamic properties appears negligible. We develop a mathematical formalism, which allows for clear understanding…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…

Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…