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- W2038866052 abstract "The lattice dynamics of the elements Sc, Ti, La, and Hf in the bcc structure is studied using the density-functional linear-response theory. The elements exhibit similar phonon instabilities which cover large parts of the Brillouin zone. In particular, the entire ${T}_{[11ifmmodebarelsetextasciimacronfi{}0]}[ensuremath{xi}ensuremath{xi}0]$ branch, where the zone-boundary phonon is responsible for the $mathrm{bcc}ensuremath{rightarrow}mathrm{hcp}$ transition, and the $L[frac{2}{3}frac{2}{3}frac{2}{3}]$ mode $(mathrm{bcc}ensuremath{rightarrow}mathrm{omega})$ are unstable. However, the $T[ensuremath{xi}ensuremath{xi}ensuremath{xi}]$ branch is unstable for all elements except Sc, and Ti and Sc exhibit distorted bcc energy minima not seen in the other elements." @default.
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- W2038866052 date "2000-05-01" @default.
- W2038866052 modified "2023-10-17" @default.
- W2038866052 title "Phonon instabilities in bcc Sc, Ti, La, and Hf" @default.
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- W2038866052 doi "https://doi.org/10.1103/physrevb.61.11221" @default.
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