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Ab Initio Study of Lattice Dynamics of Dodecaborides ZrB12 and LuB12

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Abstract

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.

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ACKNOWLEDGMENTS

This work was carried out using computing resources of the Federal Collective Usage Center Complex for Simulation and Data Processing for Mega-science Facilities at the National Research Center “Kurchatov Institute” (http://ckp. nrcki.ru/) at Joint Supercomputer Center of the Russian Academy of Sciences (JSCC RAS).

Funding

We thank D.A. Serebrennikov for technical assistance. This work was supported by Russian Science Foundation (grant no. 18-12-00438).

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Authors and Affiliations

  1. Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, 108840, Troitsk, Moscow oblast, Russia

    N. M. Chtchelkatchev & M. V. Magnitskaya

  2. Moscow Institute of Physics and Technology, 141700, Dolgoprudny, Moscow oblast, Russia

    N. M. Chtchelkatchev

  3. Lebedev Physical Institute, Russian Academy of Sciences, 119991, Moscow, Russia

    M. V. Magnitskaya

  4. Kant Baltic Federal University, 236016, Kaliningrad, Russia

    E. S. Clementyev

  5. National Research Center “Kurchatov Institute”, 123182, Moscow, Russia

    P. A. Alekseev

Authors
  1. N. M. Chtchelkatchev
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  2. M. V. Magnitskaya
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  3. E. S. Clementyev
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  4. P. A. Alekseev
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Corresponding author

Correspondence to N. M. Chtchelkatchev.

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Chtchelkatchev, N.M., Magnitskaya, M.V., Clementyev, E.S. et al. Ab Initio Study of Lattice Dynamics of Dodecaborides ZrB12 and LuB12 . J. Surf. Investig. 14 (Suppl 1), S19–S21 (2020). https://doi.org/10.1134/S1027451020070083

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  • DOI: https://doi.org/10.1134/S1027451020070083

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