Phonon instabilities in bcc Sc, Ti, La, and Hf

Date Published
05/2000
Publication Type
Journal Article
Authors
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
Volume
61
Year of Publication
2000
Number
17
Pagination
11221-11224
Refereed Designation
Refereed
Organizations
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