Nature of bonding in CaTiO3 and SrTiO3: A Compton scattering study

Compton profile measurements for CaTiO3 and SrTiO3 perovskite compounds have been undertaken using 20 Ci 137Cs Compton spectrometer. To understand the nature of bonding in both the compounds, we have analyzed the Compton line shape in terms of equal-valence-electron-density profiles. Electron momentum densities, energy bands and density of states computed using linear combination of the atomic orbitals method (within the framework of density functional theory) are analyzed using the experimental Compton line shapes. It is seen that the recently developed second order generalized gradient approximation gives a better description of momentum densities than the local density approximation. Moreover, bonding in both the ceramic compounds has also been discussed in terms of Mulliken's population analysis.

► First ever Compton profiles for CaTiO3 and SrTiO3 have been measured. ► Nature of bonding is compared between both isoelectronic compounds. ► For the first time theoretical band gaps agree with available experimental data. ► Mulliken's population is interpreted using EVED experimental profiles. ► SO-GGA CPs are found to be in better agreement with experimental CPs than LDA.