Electric field gradients in In-111-doped (Hf/Zr)(3)Al-2 and (Hf/Zr)(4)Al-3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference
АуториErrico, L. A.
Petrilli, H. M.
Terrazos, L. A.
Lieb, K. P.
Koteski, Vasil J.
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The quadrupolar hyperfine interactions of in-diffused In-111 - GT Cd-111 probes in polycrystalline isostructural Zr4Al3 and Hf4Al3 samples containing small admixtures of the phases (Zr/Hf)(3)Al-2 were investigated. A strong preference of In-111 solutes for the contaminant (Zr/Hf)(3)Al-2 minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)(3)Al-2 compounds and to understand the preferential site occupation of the minority phases by the In-111 atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.
Извор:Journal of Physics: Condensed Matter, 2010, 22, 21
- Agencia Nacional de Promocion Cientifica y Tecnologica (ANPCyT) [PICT98 0303727], Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET) [PIP6032, 0002], Antorchas, Argentina, and Third World Academy of Sciences (TWAS), Italy [RGA 97-057], Cnpq, Fapesp, Capes (Brazil), Deutsche Forschungsgemeinschaft (DFG), Deutscher Akademischer Austauschdienst (DAAD), Serbian Ministry of Science
ISSN: 0953-8984 (print)