Strontium titanate [SrTiO3 (STO)], having perovskite-type structure, exhibits exceptional thermal stability, a high dielectric constant, and low dielectric loss, making it highly suitable for a wide range of applications [ 1]. The origin of these distinctive physical properties is fundamentally associated with its chemical bonding states, which have been extensively studied using techniques such as X-ray diffraction [ 2], γ-ray diffraction [ 3], and quantitative convergent-beam electron diffraction (QCBED) based on the Bloch-wave approximation [ 4].
The aim of this project involves the combination of low-order structure factors from STO measured using QCBED based on the multislice formalism, with Compton X-ray scattering measurements, and X-ray structure factors to furnish density matrices that will be used to elucidate not just charge density but also spin and momentum densities. As part of the collaboration, QCBED work will be done by our group. At the moment, experimental convergent beam electron diffraction patterns have been acquired at [110] zone axis and different Bragg-excited conditions near [001] and [110]. Refinement of these data is going on. The measured low-order structure factors sensitive to chemical bonding will be compared with results from density functional theory (DFT) computations and reported studies. The 3D electron density distribution will be reconstructed and reported.