Interplay of magnetism and band topology in Eu$_{1-x}$Ca$_x$Mg$_2$Bi$_2$ (x=0, 0.5) from first principles study

Abstract: Recent discovery of the time reversal symmetry breaking magnetic Weyl semimetals has created a huge surge of activities in the field of quantum topological materials. In this work, we have studied systematically the ground state magnetic order, electronic structure and the interplay between the magnetic order and band topology in one such materials, EuMg$_2$Bi$_2$ (EMB) and its Ca doped variant using first principles method within the framework of density functional theory (DFT). The detailed investigation unravels the existence of different topological phases in this single material which can be tuned by an external probe such as magnetic field or chemical substitution. Our DFT calculations including Coulomb correlation (U) and spin-orbit (SO) interaction within GGA+U+SO approximation confirms that the magnetic ground state of EMB is A-type Antiferromagnetic (A-AFM) with Eu magnetic moments aligned along the crystallographic $a$ or $b$ direction. Although the ground state of EMB is A-AFM, the Ferromagnetic (FM) state lies very close in energy. We observe a single pair of Weyl points connecting valence and conduction band very close to the Fermi level (FL) along $\Gamma$-A direction in the FM state of EuMg$_2$Bi$_2$ with Eu moments aligned along crystallographic $c$ direction. On doping 50\% Ca at Eu sites, we observe single pair of Weyl points moving closer to the FL which is highly desirable for application purposes. Further we observe that the separation between the Weyl points in the pair decreases in doped compound compared to that in the parent compound which has direct consequence on anomalous Hall conductivity (AHC). Our first principles calculation of AHC shows high peak values exactly at these Weyl points and the peak height decreases when we dope the system with Ca. Therefore, Ca doping can be a good external handle to tune AHC in this system.