The phonon dispersion relations and IR spectrum of a C<Subscript>20</Subscript>-based solid recently identified experimentally [Iqbal et al. , Eur. Phys. J. B <Emphasis Type="Bold">31, 509 (2003)] have been computed by density functional perturbation theory. Other competitive structures made by assembling C<Subscript>20</Subscript> clusters have been considered...</subscript></emphasis></subscript>

We have introduced a new technique for constant-pressure molecular dynamics by combining the idea behind the Parrinello-Rahman scheme and the method by Iannuzzi, Laio and Parrinello [Phys. Rev. Lett. <Emphasis Type="Bold">90, 238302 (2003)], recently devised to deal with rare events. The new scheme is suitably...</emphasis>

The electron-phonon interaction in Li-doped carbon clathrates hex-LiC<Subscript>40</Subscript> and hex-Li<Subscript>2</Subscript>C<Subscript>40</Subscript> has been investigated from first principles. Although the characteristic phonon frequency and electron-phonon interaction are large, the electronic density of states is relatively low which finally gives an...</subscript></subscript></subscript>

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...</equationsource></inlineequation>