Ab initio phonon dispersion relations of $\mathsf{\alpha}$ -Ga

I. Spagnolatti and M. Bernasconi ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2003, vol. 36, issue 1, 87-90

Abstract: We present the ab initio phonon dispersion relations of $\alpha$ -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 2 dimers present in the $\alpha$ -Ga structure. Copyright Springer-Verlag Berlin/Heidelberg 2003

Date: 2003
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DOI: 10.1140/epjb/e2003-00320-3

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