Calculations of Mossbauer parameters in solids by DFT bandstructure calculations

被引：31
作者：
Blaha, Peter [1 ]
机构：
[1] TU Vienna, Inst Mat Chem, Vienna, Austria
来源：
INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE MOSSBAUER EFFECT (ICAME 2009) | 2010年 / 217卷
关键词：
ELECTRIC-FIELD GRADIENTS; FE-57; VALENCE;
D O I：
10.1088/1742-6596/217/1/012009
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
A short introduction to periodic bandstructure methods suitable for the calculation of Mossbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since Mossbauer parameters depend crucially on the wave functions at/near the nucleus. A numerical basis set as in augmented plane wave (APW) based methods is very well suited for this purpose and the APW method is briefly sketched. The results for Y BaFe(2)O(5) are discussed in more detail and compared with experiment.
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页数：6
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