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.
Spagnolatti, I., Bernasconi, M. (2003). Ab initio phonon dispersion relations of α-Ga. THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS, 36(1), 87-90 [10.1140/epjb/e2003-00320-3].
Ab initio phonon dispersion relations of α-Ga
BERNASCONI, MARCO
2003
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.
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