Experimental and theoretical study of electronic and hyperfine properties of hydrogenated anatase (TiO$_2$): defects interplay and thermal stability

17 Mar 2020 Zyabkin D. V. Gunnlaugsson H. P. Goncalves J. N. Bharuth-Ram K. Qi B. Unzueta I. Naidoo D. Mantovan R. Masenda H. Olafsson S. Peters G. Schell J. Vetter U. Dimitrova A. Krischok S. Schaaf P.

In this study we report on the results from emission $^{57}$Fe M${\"o}$ssbauer Spectroscopy experiments, using dilute $^{57}$Mn implantation into pristine (TiO$_2$) and hydrogenated anatase held at temperatures between 300-700 K. Results of the electronic structure and local environment are complemented with ab-initio calculations. Upon implantation both Fe$^{2+}$ and Fe$^{3+}$ are observed in pristine anatase, where the latter demonstrates the spin-lattice relaxation... (read more)

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