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

摘要

Compton profile measurements for CaTiO3 and SrTiO3 perovskite compounds have been undertaken using 20 Ci ~(137)Cs 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.