High-throughput density-functional perturbation theory phonons for inorganic materials

Guido Petretto,Michiel J Van Setten,Donald Winston,Henrique P C Miranda,Xavier Gonze,Geoffroy Hautier,Kristin A Persson,Matteo Giantomassi,Shyam Dwaraknath,Gian-Marco Rignanese

doi:10.1038/sdata.2018.65

Abstract

The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.

Highlights

Background & SummaryThe phonon spectrum of a material describes the dynamics of its constituent atoms in the harmonic approximation, in the framework of the long-established theory of lattice vibrations[1,2]
The details of the lattice dynamics are of key importance as many properties can not be explained by static models
A simple example is the set of thermal properties extracted from the phonon density of states (DOS), such as the vibrational contribution to the entropy of the system and the heat capacity[3,4,5]

Summary

Introduction

Background & SummaryThe phonon spectrum of a material describes the dynamics of its constituent atoms in the harmonic approximation, in the framework of the long-established theory of lattice vibrations[1,2]. Experimental phonon band structures are available only for a limited set of compounds and, in some cases, only for specific points of the Brillouin zone. We report the full phonon band structures and derived quantities for 1521 semiconducting inorganic crystals, obtained following the procedure and the approximations detailed in our previous work[26].

Results

Conclusion