Ab initio study of lattice dynamics of dodecaborides ZrB12 and LuB12

We investigate the lattice dynamics of frame-cluster dodecaborides ZrB12 and LuB12 in the framework of the electron density functional theory. Our ab initio calculations are performed using the Quantum Espresso package, with PAW-type pseudopotentials. We compute the phonon properties, such as phonon dispersions and atom-projected densities of states. A comparison is made with a few available ab initio calculations. The results obtained are consistent with inelastic neutron scattering measurements, as well as with experimental Raman spectra. We provide a quantitative confirmation of the experimentally known mixing of the eigenvectors of boron and metal vibrations.