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

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Physics

Background:

• Understanding material vibrational properties is crucial for phenomena like thermal conductivity and superconductivity.
• Experimental phonon spectra are limited, hindering large-scale materials analysis.
• Ab initio calculations offer a pathway to comprehensive vibrational property data.

Purpose of the Study:

• To compute and provide a comprehensive database of phonon dispersion and vibrational density of states for 1521 semiconductor compounds.
• To enable large-scale analysis of vibrational properties and derived quantities.
• To support research in thermal conductivity, superconductivity, and ferroelectricity.

Main Methods:

• Utilized ab initio calculations within the harmonic approximation.
• Employed density functional perturbation theory for phonon dispersion calculations.
• Calculated vibrational density of states, dielectric, and thermodynamic properties.

Main Results:

• Successfully computed full phonon dispersion and vibrational density of states for 1521 semiconductor compounds.
• Collected associated dielectric and thermodynamic properties.
• Validated computational results against experimental data.

Conclusions:

• The generated database significantly expands the accessibility of vibrational properties for a wide range of semiconductors.
• This resource facilitates the study of structure-property relationships and the discovery of new materials.
• The validated computational approach provides a reliable method for predicting material vibrational characteristics.