Pressure-induced delocalization in intermetallic system UMn2Ge2

The electronic and magnetic structures of the ternary intermetallic UMn2Ge2 ferromagnet are self-consistently calculated as a function of pressure within the local spin density approximation (LSDA) to the density functional theory (DFT) using the augmented spherical wave (ASW) method. The consequent hybridization effects on the magnetic behavior are discussed in terms of the densities of states (DOS). The results indicate drastic hybridization effects between uranium 5f and manganese 3d states in the 8–10 GPa pressure range leading to a delocalization of the magnetic moments. For the highest observed pressure (P = 17 GPa), a switching to an antiferromagnetic state is proposed based on total energy differences.