The Electronic Structure of the RMn$\text{}_{2}$Ge$\text{}_{2}$ (R = Ca, Y, La, Ba) Antiferromagnets

The electronic structure of the tetragonal RMn$\text{}_{2}$Ge$\text{}_{2}$ (R = Ca, Y, La, Ba) antiferromagnets is presented using the self-consistent Korringa-Kohn-Rostoker method. According to the neutron refinements, two types of collinear antiferromagnetic structure are taken into account: AF$\text{}_{1}$ for YMn$\text{}_{2}$Ge$\text{}_{2}$ and AF$\text{}_{2}$ for the other compounds. The calculated magnetic moments on Mn: 2.17μ$\text{}_{B}$ (YMn$\text{}_{2}$Ge$\text{}_{2}$), 2.84 μ$\text{}_{B}$ (CaMn$\text{}_{2}$Ge$\text{}_{2}$), 2.95 μ$\text{}_{B}$ (LaMn$\text{}_{2}$Ge$\text{}_{2}$), and 3.47 μ$\text{}_{B}$ (BaMn$\text{}_{2}$Ge$\text{}_{2}$) remain in good agreement with the neutron data (in μ$\text{}_{B}$) 2.20, 2.67, 3.05, and 3.66, respectively. As seen on antiferromagnetic density of states, all systems are metallic, however BaMn$\text{}_{2}$Ge$\text{}_{2}$ is found near semimetallic limit. The total energy Korringa-Kohn-Rostoker computations on CaMn$\text{}_{2}$Ge$\text{}_{2}$, performed in both antiferromagnetic phases, result in preferring of the AF $\text{}_{2}$ structure.zap