TY  - JOUR
AU  - Errico, L. A.
AU  - Petrilli, H. M.
AU  - Terrazos, L. A.
AU  - Kulinska, A.
AU  - Wodniecki, P.
AU  - Lieb, K. P.
AU  - Uhrmacher, M.
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2010
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3994
AB  - 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.
T2  - Journal of Physics: Condensed Matter
T1  - 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
VL  - 22
IS  - 21
DO  - 10.1088/0953-8984/22/21/215501
ER  - 

@article{
author = "Errico, L. A. and Petrilli, H. M. and Terrazos, L. A. and Kulinska, A. and Wodniecki, P. and Lieb, K. P. and Uhrmacher, M. and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2010",
abstract = "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.",
journal = "Journal of Physics: Condensed Matter",
title = "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",
volume = "22",
number = "21",
doi = "10.1088/0953-8984/22/21/215501"
}

Errico, L. A., Petrilli, H. M., Terrazos, L. A., Kulinska, A., Wodniecki, P., Lieb, K. P., Uhrmacher, M., Belošević-Čavor, J.,& Koteski, V. J.. (2010). 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. in Journal of Physics: Condensed Matter, 22(21).
https://doi.org/10.1088/0953-8984/22/21/215501

Errico LA, Petrilli HM, Terrazos LA, Kulinska A, Wodniecki P, Lieb KP, Uhrmacher M, Belošević-Čavor J, Koteski VJ. 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. in Journal of Physics: Condensed Matter. 2010;22(21).
doi:10.1088/0953-8984/22/21/215501 .

Errico, L. A., Petrilli, H. M., Terrazos, L. A., Kulinska, A., Wodniecki, P., Lieb, K. P., Uhrmacher, M., Belošević-Čavor, Jelena, Koteski, Vasil J., "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" in Journal of Physics: Condensed Matter, 22, no. 21 (2010),
https://doi.org/10.1088/0953-8984/22/21/215501 . .