Effects of anion-ligands replacement on the Structural, Electronic and Magnetic properties of ThCo2X2 (X = Si, Ge)

Our study reveals first principles investigation of structural, electronic and magnetic properties of ThCo2X2 (X = Si, Ge) compound, by application of full-potential linearized augmented plane wave (FP-LAPW). The calculations for the structural determination of thorium compounds are obtained with the PBE-GGA potential to achieve theoretical reliability with available experi-mental results, while for the improvement of electronic and magnetic properties the GGA+U method is used. The compounds are optimized in a stable ferromagnetic phase which is more suitable for the examination of the magnetic properties as compared to paramagnetic and anti-ferromagnetic phases. The two potentials namely (PBE-GGA and GGA+U) are used to compute the band structures and density of state (DOS). The plotted band structures together with (DOS) through both spin channels declare full metallic character in the thorium based ThCo2X2 com-pound. A strong hybridization among Co-d and (X= Si, Ge)-p states in the valence band with Th-f state lies in the conduction band. Also, the achieved total magnetic moment for the ThCo2Ge2 compound affirms stronger ferromagnetism than the ThCo2Si2 compound.

Automated summary

Our study presents a first principles investigation of the structural, electronic, and magnetic properties of ThCo2X2 (X = Si, Ge) compound. By using different potential methods, we optimize the stable ferromagnetic phase and find that ThCo2Ge2 compound exhibits stronger ferromagnetism compared to ThCo2Si2 compound.