GGA and GGA + U Study of ThMnSi and ThMnGe Compounds in a Body-Centered Tetragonal Ferromagnetic Phase.

Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to conduct a first-principles evaluation of the structural, electronic, and magnetic properties of ThMnX (X = Si and Ge) compounds. To establish theoretical dependability with the currently available experimental results, computations for the structural findings of ternary intermetallic thorium (Th)-based compounds were achieved using the generalized gradient approximation in the scheme of Perdew-Burke-Ernzerhof (PBE-GGA) potential, while the generalized gradient approximation plus the Hubbard U (GGA + U) approach was employed to improve the electrical and magnetic properties. In contrast with both the paramagnetic (PM) and antiferromagnetic (AFM) phases, the ThMnX compounds were optimized in a stable ferromagnetic (FM) phase, which was more suited for studying and analyzing magnetic properties. The electronic band structures (BS) and the density of state (DOS) were computed using the two PBE-GGA and GGA + U approximations. The thorium (Th)-based ThMnX compound has full metallic character, due to the crossing and overlapping of bands across the Fermi level of energy, as well as the absence of a gap through both spin (up and down) channels. There was a significant hybridization between (Mn- and (X = Si and Ge)- states of conduction band with Th- states in the valence band. The total magnetic moment of ThMnSi in the ferromagnetic phase was 7.94534 μB, while for ThMnGe it was 8.73824 μB with a major contribution from the Mn atom. In addition, the ThMnGe compound's total magnetic moment confirmed that it exhibits higher ferromagnetism than does the ThMnSi compound.