Heat Treatment Calculations of CaTiO3 Material to Probe the Oxygen Non-Stoichiometry
DOI:
https://doi.org/10.22034/labinsilico21021020Keywords:
CaTiO3, Thermoelectric potential, XAFS, X-ray, ComputationalAbstract
CaTiO3 (CTO) is a popular material that has a wide application in electronics and its thermoelectric potential has led to its application in related fields. In this study, the electronic structure response of atoms in the CTO material to the temperature increase was probed by means of the x-ray absorption fine structure spectroscopy (XAFS) calculations. Very high stability was determined in the material against the temperature increase. However, decay at both calcium and oxygen atom data were determined as a response to the temperature increase which can give us clues about the oxygen non-stoichiometry in CaTiO3 materials reported in the literature. Besides, with increasing temperature, a very slight increase at pre-edge features was observed. In this work, systematic calculations of XAFS features were performed to achieve the purpose of such CTO material characterization.
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