@article{6504, author = {Kristin A Persson and Mathias Ekman and Vidvuds Ozolin{\v s}}, title = {Phonon instabilities in bcc Sc, Ti, La, and Hf}, 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{\textasciimacron}0]@jj0$\#$ branch, where the zone-boundary phonon is responsible for the bcc{\textrightarrow}hcp transition, and the L@ 2 3 2 3 2 3 $\#$ mode (bcc{\textrightarrow}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.

}, year = {2000}, booktitle = {Physical Review B}, journal = {Physical Review B}, series = {Physical Review B}, volume = {61}, number = {17}, pages = {11221-11224}, month = {05/2000}, language = {eng}, }