Resolving local structural motifs across the phase evolution of zinc titanates with computational x-ray absorption spectroscopy

Resolving the local structure motifs that characterize phase evolution is a key challenge in structure characterization of complex materials. The authors combined first-principles simulations with x-ray absorption near-edge structure (XANES) analysis to investigate phase evolution across a combinatorial zinc titanate thin film across a broad Ti:Zn composition range. They developed a cluster blind-signal-separation method to construct the XANES spectral basis from representative structural motifs, enabling the interpretation of the non-monotonic trend in optical gap and its underlying local structure changes. The workflow of the multimodal dataset analysis developed in this work can be generalized to construct the structure-property relationship across diverse material systems.