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Paper detail

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

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.

preprint2020arXivOpen access
Olga N. MiroshkinaDanil R. BaigutlinVladimir V. SokolovskiyMikhail A. ZagrebinAki PulkkinenBernardo BarbielliniErkki LähderantaVasiliy D. Buchelnikov
cond-mat.mtrl-sci
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Olga N. MiroshkinaDanil R. BaigutlinVladimir V. SokolovskiyMikhail A. ZagrebinAki PulkkinenBernardo BarbielliniErkki LähderantaVasiliy D. Buchelnikov

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