Skip to ContentSkip to Navigation
About usNews and EventsNews articles

First principles theoretical modeling of the isomer shift of Mössbauer spectra

14 January 2011

PhD ceremony: Ms. R. Kurian, 16.15 uur, Academiegebouw, Broerstraat 5, Groningen

Title: First principles theoretical modeling of the isomer shift of Mössbauer spectra

Promotor(s): prof. M. Filatov

Faculty: Mathematics and Natural Sciences


The Mössbauer spectroscopy parameters such as the isomer shift, quadrupole splitting and magnetic hyperfine splitting carry substantial information on the electronic structure, spin- and oxidation states of the resonating atom. This dissertation is focused mainly on the isomer shifts, which is a measure of energy difference between the energies of gamma-transitions occurring in the sample (absorber) nucleus compared to the reference (source) nucleus. Because the electronic environments in which the sample and the reference nuclei immersed are different, the isomer shift probes this difference. However the interpretation of the relationship between the isomer shift and the electronic structure is not straight forward and the first principle models are essential. The existing traditional perturbational treatments of the isomer shifts are not very accurate and lack some essential characteristics. This dissertation details a new approach developed recently [J. Chem. Phys. 127, 084101 (2007)], within which the isomer shift is expressed as the derivative of electronic energy with respect to the nuclear radius, it has the clear advantage that relativistic and electron correlation effects can be directly included in the calculation. With the use of the linear response formalism, the performance of various density functionals were analysed and reliable parametrization of 57Fe and 119Sn nuclei were obtained, which are detailed in this dissertation. The application of the calculated calibration parameters for the investigation on various iron based systems such as the Prussian blue analogues and recently discovered high temperature superconductors are described in this dissertation.


Last modified:15 September 2017 3.41 p.m.

More news

  • 17 April 2019

    Why lightning often strikes twice

    In contrast to popular belief, lightning often does strike twice, but the reason why a lightning channel is ‘reused’ has remained a mystery. Now, an international research team led by the University of Groningen has used the LOFAR radio telescope to...

  • 16 April 2019

    Still going strong after four decades

    On March 29th professor of Applied Physics Jeff de Hosson was offered a farewell symposium, a few months after his official retirement date near the close of 2018. ‘But 29 March was the 100th birthday of Jan Francken, my predecessor.’ Besides, De Hosson...

  • 11 April 2019

    Ben Feringa in orbit around the Sun

    Dozens of minor planets that used to orbit the Sun anonymously were named by the International Astronomical Union on 6 April 2019. The asteroid that used to be known as ‘minor planet 12655’ was named after Prof. Ben Feringa, winner of the 2016 Nobel...