Electronic structures of magnetic semiconductors FeCr2Se4 and Fe0.5Cu0.5Cr2Se4

Details Electronic structures of magnetic semiconductors FeCr2Se4 and Fe0.5Cu0.5Cr2Se4 Electronic structures of magnetic semiconductors FeCr2Se4 and Fe0.5Cu0.5Cr2Se4

May 2008

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2008njph...10e5014m&link_type=abstract

New Journal of Physics, Volume 10, Issue 5, pp. 055014 (2008).

Physics

Scientific paper

Electronic structures of Cr-based chalcogenide magnetic semiconductors FeCr2Se4 and Fe0.5Cu0.5Cr2Se4 are investigated by using the full-potential augmented plane wave (FLAPW) band method in both the generalized gradient approximation (GGA) and the GGA+U (GGA incorporating the on-site Coulomb interaction). The GGA band calculation for the Jahn Teller distorted FeCr2Se4 with monoclinic structure yields an antiferromagnetic (AF) metallic electronic structure. The GGA+U band calculation yields an insulating electronic structure for AF FeCr2Se4 in agreement with experiments. The orbital ordering in FeCr2Se4 driven by the Jahn Teller and on-site Coulomb interactions is demonstrated based on the GGA+U electronic structures. For ferrimagnetic Fe0.5Cu0.5Cr2Se4 with a cubic spinel structure, the GGA and the GGA+U yield nearly insulating and insulating electronic structures, respectively. We have also studied the experimental electronic structure of FeCr2Se4 by employing soft x-ray absorption spectroscopy, soft x-ray magnetic circular dichroism and valence-band photoemission spectroscopy. Both calculational and experimental electronic structure studies indicate that the valence states of Fe and Cr ions in FeCr2Se4 are nearly divalent (Fe2+) and trivalent (Cr3+), respectively.

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