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Ab initio study of lattice dynamics of dodecaborides ZrB12 and LuB12 | | N.M. Chtchelkatchev
; M.V. Magnitskaya
; E.S. Clementyev
; P.A. Alekseev
; | | Date: |
20 Oct 2019 | | 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. | | Source: | arXiv, 1910.9039 | | Services: | Forum | Review | PDF | Favorites | |
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