https://doi.org/10.1140/epjb/e2003-00320-3
Ab initio phonon dispersion relations of α-Ga
Dipartimento di Scienza dei Materiali and
Istituto Nazionale per la Fisica della Materia,
Università degli Studi
di Milano-Bicocca,
Via Cozzi 53, 20125 Milano, Italy
Corresponding author: a marco.bernasconi@unimib.it
Received:
29
July
2003
Published online:
19
November
2003
We present the ab initio phonon dispersion relations of α-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 Ga2 dimers present in the α-Ga structure.
PACS: 63.20.Dj – Phonon states and bands, normal modes, and phonon dispersion / 71.15.Nc – Total energy and cohesive energy calculations / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
