| Autor: |
Messegee ZT; Department of Chemistry and Biochemistry, George Mason University, Fairfax, Virginia22030, United States., Cho JS; Department of Physics, Sogang University, Seoul04017, Republic of Korea., Craig AJ; Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania15282, United States., Garlea VO; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee37831, United States., Xin Y; National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida32310, United States., Kang CJ; Department of Physics, Chungnam National University, Daejeon34134, Republic of Korea.; Institute of Quantum Systems, Chungnam National University, Daejeon34134, Republic of Korea., Proffen TE; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee37831, United States., Bhandari H; Department of Physics and Astronomy, George Mason University, Fairfax, Virginia22030, United States.; Quantum Science and Engineering Center, George Mason University, Fairfax, Virginia22030, United States., Kelly JC; Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania15282, United States., Ghimire NJ; Department of Physics and Astronomy, George Mason University, Fairfax, Virginia22030, United States.; Quantum Science and Engineering Center, George Mason University, Fairfax, Virginia22030, United States., Aitken JA; Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania15282, United States., Jang JI; Department of Physics, Sogang University, Seoul04017, Republic of Korea., Tan X; Department of Chemistry and Biochemistry, George Mason University, Fairfax, Virginia22030, United States. |
| Abstrakt: |
Cu 2 TSiS 4 (T = Mn and Fe) polycrystalline and single-crystal materials were prepared with high-temperature solid-state and chemical vapor transport methods, respectively. The polar crystal structure (space group Pmn 2 1 ) consists of chains of corner-sharing and distorted CuS 4 , Mn/FeS 4 , and SiS 4 tetrahedra, which is confirmed by Rietveld refinement using neutron powder diffraction data, X-ray single-crystal refinement, electron diffraction, energy-dispersive X-ray spectroscopy, and second harmonic generation (SHG) techniques. Magnetic measurements indicate that both compounds order antiferromagnetically at 8 and 14 K, respectively, which is supported by the temperature-dependent (100-2 K) neutron powder diffraction data. Additional magnetic reflections observed at 2 K can be modeled by magnetic propagation vectors k = (1/2,0,1/2) and k = (1/2,1/2,1/2) for Cu 2 MnSiS 4 and Cu 2 FeSiS 4 , respectively. The refined antiferromagnetic structure reveals that the Mn/Fe spins are canted away from the ac plane by about 14°, with the total magnetic moments of Mn and Fe being 4.1(1) and 2.9(1) μ B , respectively. Both compounds exhibit an SHG response with relatively modest second-order nonlinear susceptibilities. Density functional theory calculations are used to describe the electronic band structures. |
