Reduced band-gap due to phonons in SrTiO3 analyzed by ab initio calculations

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 undeformed 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 2 × 2 × 2 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.