论文标题
半金属公司$ _2 $ fesi和非磁性半导体cofetial的电子特性的交换相关校正
Exchange-correlation corrections for electronic properties of half-metallic Co$_2$FeSi and nonmagnetic semiconductor CoFeTiAl
论文作者
论文摘要
我们考虑了两种基于钴的全力化合物Cofetial和Co $ _2 $ fesi，库仑相关效应起着重要作用。由于标准GGA方案无法对费米级别附近的电子特性提供精确的描述，因此我们使用能够改善Cofetial和Co $ _2 $ FESI的电子特性的元数据功能。特别是，我们在磁矩和能带间隙的实验中找到了更好的一致性。此外，我们的计算表明，压力增强了CO $ _2 $ FESI和COTIFEAL的绝缘性能。
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.
