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

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arxiv 2005.03383 v1 pith:QCBB6KN2 submitted 2020-05-07 cond-mat.mtrl-sci

Olga N. Miroshkina , Danil R. Baigutlin , Vladimir V. Sokolovskiy , Mikhail A. Zagrebin , Aki Pulkkinen , Bernardo Barbiellini , Erkki Lähderanta , Vasiliy D. Buchelnikov This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords fesipropertiescofetialelectronicdescriptionagreementbettercalculations
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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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