What is it about?
This work correlates specific atomic structures of Mn stubsititions in SrTiO3 with predicted EPR spectra. EPR provides an experimental way to measure the state of a magnetic dopant like Mn. The results show how mobile Mn atoms on Sr sites are, as well as the charge of Mn on Ti sites.
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Why is it important?
First principle calculations provide a unique way to detangle experimental spectra as they provide a way to predict the specific spectral response of a set of atoms. As typical experiments measure multiple structures at once, these calculations provide a way to tie specific structure to the transitions measured by the spectrocopy.
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This page is a summary of: Mn environment in doped SrTiO3 revealed by first-principles calculation of hyperfine splittings, Applied Physics Letters, July 2022, American Institute of Physics,
DOI: 10.1063/5.0096788.
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