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Updated: May 27, 2026
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Electronic structure, optical properties and lattice dynamics of MgSO3·6H2O
A P Litvinchuk1, Zh Bunzarov, M N Iliev
1Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, TX 77204-5002, USA. Alexander.Litvinchuk@mail.uh.edu
Abstract:
The electronic band structure, optical properties and lattice vibrations of MgSO(3)·6H(2)O were studied within density functional theory and compared to the experimental optical data and polarized Raman spectra. Due to the 'molecular' nature of the MgSO(3)·6H(2)O crystal all Γ-point phonon modes could be separated into groups belonging to specific structural blocks: Mg(H(2)O)(6) octahedra, SO(3) units and H(2)O molecules. All Raman lines in the experimental spectra are assigned to definite vibrations of the structure and reasonable agreement is found between theoretical and experimental mode frequencies. The temperature-dependent Raman spectra reveal at 60 °C a sharp transition from MgSO(3)·6H(2)O to anhydrous amorphous MgSO(3) without the noticeable presence of intermediate lower hydrates, such as MgSO(3)·3H(2)O.
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