Exchange-correlation corrections for electronic properties of half-metallic Co${}_2$FeSi and nonmagnetic semiconductor CoFeTiAl

Abstract

We consider two cobalt-based full-Heusler compounds CoFeTiAl and Co${}_2$FeSi, for which Coulomb correlation effects play an important role. Since the standard GGA scheme does not provide a precise description of the electronic properties near the Fermi level, we use a meta-GGA functional capable to improve the description of the electronic properties of CoFeTiAl and Co${}_2$FeSi. In particular, we find a better agreement with the experiment for the magnetic moment and the energy-band gap. Moreover, our calculations show that pressure enhances the insulating properties of Co${}_2$FeSi and CoTiFeAl.

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Cited by in corpus (1)

• Prediction of a Heusler alloy with switchable metal-to-half-metal behavior