Ab initio prediction of anomalous Hall effect in antiferromagnetic CaCrO$_3$

Abstract: While the anomalous Hall effect takes place typically in ferromagnets with finite magnetization, large anomalous Hall conductivity in noncollinear antiferromagnetic systems has been recently observed and attracted much attention. In this study, we predict the anomalous Hall effect in perovskite CaCrO$_3$ as a representative of 'collinear' antiferromagnetic materials. Our result shows that the C-type antiferromagnetic ordering generates the sizable anomalous Hall conductivity. Based on symmetry analyses, we show that the antiferromagnetic order parameter belongs to the same irreducible representation as the ferromagnetic order parameter in the nonsymmorphic space group, allowing the non-vanishing Berry curvatures in k space. By performing first-principles density-functional theory calculations, we find that the Berry-curvature 'hot spots' lie along the gapped nodal lines where spin-orbit coupling induces the spin splitting of Cr-3d bands near the Fermi energy and enhances the anomalous Hall effect in CaCrO$_3$.