DFT-based ab initio study of electronic band structure and elastic properties 
of Li2B3O4F3 and Li2B6O9F2 crystals

Andriyevsky, B.; Doll, K.; Pilz, T.; Jansen, M.

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DFT-based ab initio study of electronic band structure and elastic properties of Li₂B₃O₄F₃ and Li₂B₆O₉F₂ crystals

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Doll, K.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Jansen, M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Andriyevsky, B., Doll, K., Pilz, T., & Jansen, M. (2013). DFT-based ab initio study of electronic band structure and elastic properties of Li₂B₃O₄F₃ and Li₂B₆O₉F₂ crystals. Journal of Physics and Chemistry of Solids, 74(4), 624-629.

Cite as: https://hdl.handle.net/21.11116/0000-000E-C675-F

Abstract

An ab initio DFT-based study of the electronic band structure and elastic properties of the new lithium ion conductors Li2B3O4F3 and Li2B6O9F2 has been performed. The hybrid functional B3LYP was employed with the CRYSTAL code, and the local density approximation (LDA) with the VASP code. Starting from the experimentally determined structures, both crystals were computationally optimized. The relaxed structures were found to be very close to the initial, experimental, ones. The band structure shows wide band gaps E-g, near 9-10 eV (B3LYP) or 6-7 eV (LDA), depending on the level of theory applied. The top valence bands of both crystals mainly derive from oxygen and fluorine, and the bottom conduction bands are mainly associated with boron and oxygen. An analysis of the elastic properties of the two compounds has been done, and all coefficients of the elastic stiffness tensor c(ij) and the bulk modulus B are calculated. The interatomic distances, Mulliken charges and overlap populations are discussed from the viewpoint of lithium ion conductivity. (C) 2012 Elsevier Ltd. All rights reserved.