Ab initio study of lattice dynamics of dodecaborides ZrB12 and LuB12

N. M. Chtchelkatchev; M. V. Magnitskaya; E. S. Clementyev; P. A. Alekseev

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arXiv · 1910.09039

Ab initio study of lattice dynamics of dodecaborides ZrB12 and LuB12

N. M. Chtchelkatchev·M. V. Magnitskaya·E. S. Clementyev·P. A. Alekseev

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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.

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N. M. Chtchelkatchev, M. V. Magnitskaya, E. S. Clementyev, P. A. Alekseev. 2019-10-20. Ab initio study of lattice dynamics of dodecaborides ZrB12 and LuB12. https://arxiv.org/abs/1910.09039

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