  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.

Materials Science