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

Petretto, Guido [UCL] Dwaraknath, Shyam [Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.] Pereira Coutada Miranda, Henrique [UCL] Winston, Donald [Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.] Giantomassi, Matteo [UCL] van Setten, Michiel [UCL] Gonze, Xavier [UCL] Persson, Kristin A. [Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.] Hautier, Geoffroy [UCL] Rignanese, Gian-Marco [UCL] et al.[show all]

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.