Investigations of nuclear quadrupole interaction in BaMgAl10O17:Eu2+

被引：29

作者：

Stephan, M. ^{[1
]}

Schmidt, P.C. ^{[1
]}

Mishra, K.C. ^{[2
]}

Raukas, M. ^{[2
]}

Ellens, A. ^{[3
]}

Boolchand, P. ^{[4
]}

机构：

[1] Darmstadt University of Technology, Darmstadt, Germany

[2] Central Research, Osram Sylvania Inc., Beverly, MA, United States

[3] OSRAM, Research and Development, München, Germany

[4] University of Cincinnati, Cincinnati, OH, United States

来源：

Zeitschrift fur Physikalische Chemie | 2001年 / 215卷 / 11期

关键词：

Corundum - Electric fields - Europium - Barium compounds - Band structure - Europium compounds - Magnesium compounds - Sodium Aluminate;

D O I：

10.1524/zpch.2001.215.11.1397

中图分类号：

学科分类号：

摘要：

Local environments of divalent europium ions in β-lattice of barium magnesium aluminate, BaMgAl1017 (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. © by Oldenbourg Wissenschaftsverlag, München.

引用

页码：1397 / 1411