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Examining Magnetic Properties and Multiferroicity in the Isostructural Cu2TSiS4 (T = Mn and Fe) System Based on the
Jong In Jo1, Taesu Park1, Ji Hoon Shim1,2
1Department of Chemistry, Pohang University of Science and Technology, Pohang 37673, Republic of Korea.
Abstract:
In the experiment, despite their structural and electronic similarities, Cu2MnSiS4 exhibits AFM ordering characterized by a propagation vector k = (1/2, 0, 1/2), while Cu2FeSiS4 has a different type of AFM ordering with a propagation vector k = (1/2, 1/2, 1/2). To unravel how these differences arise, we investigated magnetic properties of Cu2TSiS4 (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 Cu2TSiS4 (T = Mn and Fe) compounds. In detail, participation of Cu+ ions into spin exchange interaction J5, which is a spin exchange interaction along the b-direction, is critical for exhibiting AFM coupling of J5, and the strength of this effect should be responsible for exhibiting different magnetic structures of Cu2MnSiS4 and Cu2FeSiS4. We also explored the ferroelectric polarization of the Cu2TSiS4 (T = Mn and Fe) system on the basis of DFT + U and DFT + U + SOC calculation. Our result reveals that the ferroelectric polarization of the Cu2TSiS4 (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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