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- W2026622461 abstract "Phonon dispersion relations for the hexagonal wurtzite phase of 2H-GaN are estimated using the local-density approximation with ultrasoft pseudopotentials and plane-wave basis, calculating the Hellmann-Feynman forces and applying the direct method. Ab initio calculations are performed on the rhombohedral supercell, which lowers the crystal space group. We propose a method to restore the proper symmetry. The calculated phonon frequencies at the $ensuremath{Gamma}$ point are compared with Raman and infrared measurements, phenomenological models and other ab initio calculations, and a very good agreement is obtained. Phonon frequencies at high-symmetry zone-boundary points and phonon density of states are deduced as well." @default.
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- W2026622461 date "1999-12-15" @default.
- W2026622461 modified "2023-09-27" @default.
- W2026622461 title "Ab initiostudy of phonons in hexagonal GaN" @default.
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- W2026622461 doi "https://doi.org/10.1103/physrevb.60.15511" @default.
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