IFLP 13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
Electric field gradients in 111In-doped (Hf/Zr)3Al2 and (Hf/Zr)4Al3 mixed compounds: ab initio calculations, PAC measurements and site preference
Autor/es:
L. A. ERRICO; H. M. PETRILLI; L. A. TERRAZOS; A. KULIńSKA; P. WODNIECKI; K. P. LIEB; M. UHRMACHER; J. BELOSEVIC-CAVOR; V. KOTESKI
Revista:
JOURNAL OF PHYSICS CONDENSED MATTER
Editorial:
IOP PUBLISHING LTD
Referencias:
Lugar: -; Año: 2010 vol. 22 p. 215501 - 215501
ISSN:
0953-8984
Resumen:
10 paginas. La pagina inicial es 215501-1 y la final 215501-10The quadrupolar hyperfine interactions of in-diffused 111In →111Cd probes in polycrystallineisostructural Zr4Al3 and Hf4Al3 samples containing small admixtures of the phases (Zr/Hf)3Al2were investigated. A strong preference of 111In solutes for the contaminant (Zr/Hf)3Al2minority phases was observed. Detailed calculations of the electric field gradient (EFG) at theCd nucleus using the full-potential augmented plane wave + local orbital formalism allowed usto assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)3Al2 compoundsand to understand the preferential site occupation of the minority phases by the 111In atoms.The effects of the size of the supercell and relaxation around the oversized In and Cd probeatoms were investigated in detail.
