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M. Stephan, P. C. Schmidt, K. C. Mishra, M. Raukas, A. Ellens, P. Boolchand

Investigations of Nuclear Quadrupole Interaction in BaMgAl₁₀O₁₇:Eu²⁺

Local environments of divalent europium ions in β-lattice of barium magnesium aluminate, BaMgAl₁₀O₁₇ (BAM) have been investigated using a recently developed ab initio band structure method. This method is a variant of the full potential LMTO method. The reliability of this method for calculating electric field gradient (EFG) was tested in the case of aluminum oxide in corundum structure. The calculated EFGs at both cation and anion sites compare satisfactorily with those from other ab initio methods and from recent measurements. The nuclear quadrupole coupling constants for Eu²⁺ calculated by this method at various possible sites in BAM, when compared to recently measured ¹⁵¹Eu Mössbauer spectroscopy results, suggest three locations for Eu²⁺: a Beevers–Ross site, a mid-oxygen site and an anti-Beevers–Ross site. Energetically, the anti-Beevers–Ross site appears to be more stable than the other two sites.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 215, 11/2001
Pages: 1397

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