Examining Magnetic Properties and Multiferroicity in the Isostructural CuTSiS (T = Mn and Fe) System Based on the DFT Approach and the Orbital Interaction Analysis.

In the experiment, despite their structural and electronic similarities, CuMnSiS exhibits AFM ordering characterized by a propagation vector = (1/2, 0, 1/2), while CuFeSiS has a different type of AFM ordering with a propagation vector = (1/2, 1/2, 1/2). To unravel how these differences arise, we investigated magnetic properties of CuTSiS (T = Mn and Fe) based on the DFT calculation and an orbital interaction analysis. We suggest that the Cu ion plays an important role in exhibiting different magnetic structures for the isostructural and pseudoisoelectronic CuTSiS (T = Mn and Fe) compounds.