Physics – Condensed Matter – Materials Science
Scientific paper
2012-01-30
Physics
Condensed Matter
Materials Science
9 pages, 6 figures, 3 tables
Scientific paper
There is experimental evidence both for and against a half-metallic ground-state of the Heusler compound Co2FeSi. Density functional theory based calculations suggest a non half-metallic ground state. It has been argued, that strong on-site Coulomb interaction has to be taken into account via the LDA+U method, which predicts a half-metallic ground-state for a range of values for U. X-ray magnetic linear dichroism (XMLD) can be used as a tool to assess the correctness of the LDA+U approach: the calculated spectra within the LDA+U or GGA+U schemes are clearly different from those within the LDA or GGA. Due to its ability to separate different orbital symmetries, XMLD allows us to distinguish unambigously between different models of the electronic structure of Co2FeSi. In this article we discuss experimental XMLD spectra and compare them with detailed first principles calculations. Our findings give clear evidence for the incorrectness of the LDA+U or GGA+U band structures, whereas constrained calculations with the GGA and a fixed spin moment of 6\mu_B give the best overall agreement between experiment and theory.
Arenholz Elke
Glas Manuel
Meinert Markus
Reiss Günter
Schmalhorst Jan-Michael
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