Ab initio phonon dispersion relations of <InlineEquation ID="Equ1"> <EquationSource Format="TEX">$\mathsf{\alpha}$</EquationSource> </InlineEquation>-Ga
We present the ab initio phonon dispersion relations of <InlineEquation ID="Equ2"> <EquationSource Format="TEX">$\alpha$</EquationSource> </InlineEquation>-Ga. The calculations are carried out within density functional perturbation theory by using either norm-conserving pseudopotential and 4s and 4p electrons in the valence or ultrasoft pseudopotential and 3d electrons in the valence as well. The inclusion of 3d electrons in the valence turned out to be necessary to better reproduce the experimental frequencies of the stretching modes of the Ga<Subscript>2</Subscript> dimers present in the <InlineEquation ID="Equ3"> <EquationSource Format="TEX">$\alpha$</EquationSource> </InlineEquation>-Ga structure. Copyright Springer-Verlag Berlin/Heidelberg 2003
Year of publication: |
2003
|
---|---|
Authors: | Spagnolatti, I. ; Bernasconi, M. |
Published in: |
The European Physical Journal B - Condensed Matter and Complex Systems. - Springer. - Vol. 36.2003, 1, p. 87-90
|
Publisher: |
Springer |
Saved in:
Saved in favorites
Similar items by person
-
Vibrational properties of C<Subscript>20</Subscript>-based solids
Spagnolatti, I., (2004)
-
Spagnolatti, I., (2003)
-
High-tech entrepreneurship managing innovation, variety and uncertainty
Harris, S.G.S., (2006)
- More ...