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• W2001417874 abstract "Using a newly developed first-principles approach to simulations of ionic molecular crystals, we performed static relaxation, molecular-dynamics simulation, and lattice-dynamics calculations, and measurements of the Raman spectrum, for the Pnam structure of ${mathrm{K}}_{2}$${mathrm{SO}}_{4}$. It was found that the structure does not have the zone-center instability present in isomorphous ${mathrm{K}}_{2}$${mathrm{SeO}}_{4}$ found in an earlier study. This difference between the two systems is attributed to the different charge distributions in the molecular ions. The calculated Raman-active zone-center frequencies for the Pnam structure of ${mathrm{K}}_{2}$${mathrm{SO}}_{4}$ were found to be in general agreement with the experimental Raman frequencies." @default.
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• W2001417874 date "1991-03-01" @default.
• W2001417874 modified "2023-09-28" @default.
• W2001417874 title "First-principles study of the lattice dynamics ofK2SO4" @default.
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• W2001417874 doi "https://doi.org/10.1103/physrevb.43.6202" @default.
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