Ab initio study of lattice dynamics of dodecaborides ZrB12 and LuB12

Abstract

We performed ab initio lattice-dynamics calculations of frame-cluster dodecaborides ZrB12 and LuB12. As a whole, our calculated phonon frequencies and atom-projected density of states are consistent with the results of available first-principles calculations and experimental measurements. So we conclude that the ab initio DFT approach is quite appropriate to study the sufficiently subtle physics of these compounds. Our experiment-independent calculations provide an explicit quantitative confirmation of mixing the eigenvectors of boron and metal vibrations, which was previously observed in experiments.