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Journal of Physics : Conference Series
Article . 2010 . Peer-reviewed
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Calculations of Mössbauer parameters in solids by DFT bandstructure calculations

Authors: Peter Blaha;

Calculations of Mössbauer parameters in solids by DFT bandstructure calculations

Abstract

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 BaFe2O5 are discussed in more detail and compared with experiment.

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
24
Average
Top 10%
Average
gold