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- W2324573839 abstract "The ground-state structure of $ensuremath{beta}ensuremath{-}{mathrm{C}}_{3}{mathrm{N}}_{4}$ has been examined systematically by the first-principles molecular-dynamics (FPMD) method combined with a variable unit-cell shape algorithm based on the Parrinello-Rahman method. For each configuration with the possible symmetry of ${P6}_{3}/m,$ ${P6}_{3},$ and $P3,$ we optimized both atomic coordinates and unit cell shapes at the same time. We observed that the results of each symmetry converged to almost the same atomic structure. We conclude that the ground-state structure of $ensuremath{beta}ensuremath{-}{mathrm{C}}_{3}{mathrm{N}}_{4}$ has ${P6}_{3}/m$ symmetry." @default.
- W2324573839 created "2016-06-24" @default.
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- W2324573839 date "2001-06-14" @default.
- W2324573839 modified "2023-10-16" @default.
- W2324573839 title "Ground-state structure ofβ−C3N4by first-principles calculations" @default.
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- W2324573839 doi "https://doi.org/10.1103/physrevb.64.012103" @default.
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