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Mn environment in doped SrTiO3 revealed by first-principles calculation of hyperfine splittings

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العنوان: Mn environment in doped SrTiO3 revealed by first-principles calculation of hyperfine splittings
المؤلفون: Gil Repa, Lisa Fredin
المصدر: Applied Physics Letters. 121:022401
بيانات النشر: AIP Publishing, 2022.
سنة النشر: 2022
مصطلحات موضوعية: Physics and Astronomy (miscellaneous)
الوصف: In order to take advantage of the strong correlation between geometric changes and electronic properties, better understanding of the structure and properties of perovskites doped with paramagnetic transition metal ions is required. Computational characterization of these dopants and calculated hyperfine values provide a guide that can ultimately aid in the interpretation of experimentally obtained electron paramagnetic resonance (EPR) spectra. In this study, we perform ab initio calculation of the hyperfine splitting parameter for Sr-substituted Mn2+ in SrTiO3 in various geometries in order to assign experimentally reported EPR peaks to exact dopant structures. Additionally, we calculate the hyperfine parameters for Mn4+ and Mn2+∕4+ with adjacent oxygen vacancy, which remain to be assigned peaks in experimental EPR spectra. Calculation of Ti-substituted Mn is largely hindered by the highly correlated electronic structure; however, it is shown that reasonable hyperfine values for Ti-site defects can be obtained by tuning functional parameters. Overall, this study demonstrates that calculating the hyperfine splitting for a transition metal dopant in a complex oxide is feasible and can provide a fingerprint for different geometries in equivalently defected systems.
تدمد: 1077-3118
0003-6951
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::032c2d024c5c397c6b1e932063be7cb3
https://doi.org/10.1063/5.0096788
رقم الأكسشن: edsair.doi...........032c2d024c5c397c6b1e932063be7cb3
قاعدة البيانات: OpenAIRE
الوصف
تدمد:10773118
00036951