Phonons in SrTiO3 analyzed by difference bond-length spectrum

TL;DR

This paper introduces a novel difference bond-length spectrum method to analyze phonon effects on interatomic bonds in SrTiO3, revealing how specific phonon modes influence the material's electronic band gap.

Contribution

The work presents a new approach to visualize and analyze phonon-induced bond length changes using difference bond-length spectra in a perovskite crystal.

Findings

Shorter Ti-O bonds decrease the band gap.

Changes in Sr-Ti bond length enlarge the band gap.

Phonon interactions significantly affect electronic properties.

Abstract

Phonons change remarkable the interatomic bond length in solids and this work suggest a novel method how this behavior can be displayed and analyzed. The bond-length spectrum is plotted for each of the different atomic bonding types. When comparing the bond-length to an un-deformed crystal by the so-called difference bond length spectrum, the effect of phonons is clearly visible. The Perovskite lattice of SrTiO3 is used as an example and several lattice vibration modes are applied in a frozen phonon calculation in a 2x2x2 supercell. Ab-initio DFT simulations using the Vasp software were performed to calculate the density of states. The results show the important finding reported here first, that certain phonon interactions with shorter Ti-O bonds decrease the band gap, while changes in the Sr-Ti bond length enlarge the band gap.