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Register a new userAb initio study of lattice dynamics of dodecaborides ZrB12 and LuB12
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Added by
Nikolay Chtchelkatchev
Publication date
2019
fields
Physics
and research's language is
English
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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.
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