Ab initio calculations of the vibrational spectra of 1/1 approximant of i-AlCuFe quasicrystal

The partial and total densities of vibrational states of the 1/1 crystal approximant of the icosahedral i-AlCuFe quasicrystal are calculated using the method of pseudopotentials in the generalized gradient approximation (to describe the electronic states) and the frozen-phonon method (to determine the dynamic matrix). The results obtained agree well with experimental inelastic neutron scattering data, which indicates that the method of calculations is appropriate and could be used to calculate other crystal approximants.