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Examining Magnetic Properties and Multiferroicity in the Isostructural CuTSiS (T = Mn and Fe) System Based on the DFT Approach and the Orbital Interaction Analysis. | LitMetric
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. In detail, participation of Cu ions into spin exchange interaction , which is a spin exchange interaction along the b-direction, is critical for exhibiting AFM coupling of , and the strength of this effect should be responsible for exhibiting different magnetic structures of CuMnSiS and CuFeSiS. We also explored the ferroelectric polarization of the CuTSiS (T = Mn and Fe) system on the basis of DFT + and DFT + + SOC calculation. Our result reveals that the ferroelectric polarization of the CuTSiS (T = Mn and Fe) system is mainly governed by its geometric structure rather than its magnetic order and the spin-orbit coupling effect.
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