Anomalous Hall effect and current spin polarization in Co${}_2$FeX (X = Al, Ga, In, Si, Ge, and Sn) Heusler compounds: A systematic {\it ab initio} study

Abstract

In this paper, we perform a systematic {\it ab initio} study of two principal spin-related phenomena, namely, anomalous Hall effect and current spin polarization, in Co${}_2$Fe-based Heusler compounds Co${}_2$FeX (X = Al, Ga, In, Si, Ge, Sn) within the generalized gradient approximation (GGA). The accurate full-potential linearized augmented plane-wave method is used. We find that the spin-polarization of the longitudinal current ($P^L$) in Co${}_2$FeX (X = Al, Ga, In, Al${}_{0.5}$Si${}_{0.5}$ and Sn) is $\sim$100 \% even though that of the electronic states at the Fermi level ($P^D$) is not. Further, the other compounds also have a high current spin polarization with $P^L>85$ \%. This indicates that all the Co${}_2$FeX compounds considered are promising for spin-transport devices. Interestingly, $P^D$ is negative in Co${}_2$FeX (X = Si, Ge and Sn), differing in sign from the $P^L$ as well as that from the transport experiments. Secondly, the calculated anomalous Hall conductivities (AHCs) are moderate, being within 200 S/cm, and agree well with the available experiments on highly L2${}_1$ ordered Co${}_2$FeSi specimen although they differ significantly from the reported experiments on other compounds where the B2 antisite disorders were present. Surprisingly, the AHC in Co${}_2$FeSi decreases and then changes sign when Si is replaced by Ge and finally by Sn. Third, the calculated total magnetic moments agree well with the corresponding experimental ones in all the studied compounds except Co${}_2$FeSi where a difference of 0.3 ${\mu }_B$/f.u. exists. We also perform the GGA plus on-site Coulomb interaction $U$ calculations in the GGA+$U$ scheme. We find that including the $U$ affects the calculated total magnetic moment, spin polarization and AHC significantly, and in most cases, results in a disagreement with the available experimental results.

arXiv commentarXiv admin note: text overlap with arXiv:1303.0509

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