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

Publication Type

Journal Article

Date Published

05/2018

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.

Journal

Scientific Data

Volume

5

Year of Publication

2018

Refereed Designation

Refereed

Pagination

180065

Short Title

Sci. Data