Phonon instabilities in bcc Sc, Ti, La, and Hf
Date Published |
05/2000
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Publication Type | Journal Article
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Authors | |
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Abstract |
The lattice dynamics of the elements Sc, Ti, La, and Hf in the bcc structure is studied using the densityfunctional linear-response theory. The elements exhibit similar phonon instabilities which cover large parts of the Brillouin zone. In particular, the entire T[11¯0]@jj0# branch, where the zone-boundary phonon is responsible for the bcc→hcp transition, and the L@ 2 3 2 3 2 3 # mode (bcc→omega) are unstable. However, the T@jjj# branch is unstable for all elements except Sc, and Ti and Sc exhibit distorted bcc energy minima not seen in the other elements. |
Journal |
Physical Review B
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Volume |
61
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Year of Publication |
2000
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Number |
17
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Pagination |
11221-11224
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Refereed Designation |
Refereed
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Organizations | |
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