Crystallization study and hyperfine characterization of a Sn-O thin film withTa181

Augmented wave ab initio EFG calculations: some methodological warnings

“…We use, for the first time, the PAW method as embodied in the CP-PAW code to study the EFG at Sn and O sites in tin oxides SnO and SnO 2 . Due to the relevant technological applications, these systems are very well studied in the literature by different experimental [17,18] and theoretical [19] approaches and the EFG at the Sn site has been recently studied using the Wien code by one of us [20]. Using these results and the measurements at the Sn site as benchmarks we also study here for the first time the EFG at the O site.…”

Impurity Centers in Oxides Investigated by γ-γ Perturbed Angular Correlation Spectroscopy and <i>Ab Initio</i> Calculations

“…This second probe, introduced in the same systems studied with 111 Cd, allows to study the influence of the electronic configuration of the impurity probe atom itself on the EFG. From the early nineties, many crystal structures have been implanted with 181 Hf probes [29,35,37,[91][92][93][94][95][96]101,102], especially the class of bixbyite oxides. Among this group, twelve oxides with the same crystalline structure have been compared and the data show that in all these oxides, Recent data obtained at IPEN using 111 In-diffused in In 2 O 3 powder samples are shown for comparison [90].…”

Ab initio study of Fe-doped SnO: Local structure and hyperfine interactions at the Fe nucleus

“…The structural and electronic properties of pure black SnO were studied by different groups and also by one of us both theoretically and experimentally [24][25][26][27][28][29][30][31][32]. In the present work we have repeated the calculations using the APW+LO method.…”

“…These results are in excellent agreement with other theoretical results for the EFG obtained using different methods of calculation, such as the Full-Potential Linear Muffin Tin Orbitals (FPLMTO) [26,27], the discrete variational method (DVM) [28] and the full-potential linearized-augmented plane wave (FP-LAPW) [32] and with the experimental result of 16.8 Â 10 21 V/m 2 . This was obtained for the 119 Sn isotope through Mössbauer experiments [31] using Eq. (1), the nuclear quadrupole moment of the sensitive 24 keV excited state of 119 Sn being Q ¼ À0.128 8 b [33,34] and assuming Z ¼ 0.…”