Computation of Mössbauer isomer shifts from first principles

Computation of the observables of a Mössbauer spectrum, primarily the isomer shift, from a first-principles approach is described. The framework used is density functional theory using the projector augmented wave formalism (DFT PAW), which enables efficient computation even of many-electron solids...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2009-05, Vol.21 (19), p.195501-195501 (6)
Main Author: Zwanziger, J W
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Exact sciences and technology
Magnetic resonances and relaxations in condensed matter, mössbauer effect
Mössbauer effect
other γ-ray spectroscopy
Physics
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Summary:Computation of the observables of a Mössbauer spectrum, primarily the isomer shift, from a first-principles approach is described. The framework used is density functional theory using the projector augmented wave formalism (DFT PAW), which enables efficient computation even of many-electron solids such as SnCl(2). The proper PAW version of the isomer shift is derived and shown to be correct through comparison of computed shifts and experiment in a variety of compounds based on tin, germanium and zinc. The effects of pressure are considered as well as motional effects including the Lamb-Mössbauer factor and the second-order Doppler shift.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/21/19/195501