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An ab initio molecular dynamics study of ionic conductivity in hexagonal lithium lanthanum titanate oxide La 0.5 Li 0.5 TiO 3

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Abstract

To date, the fastest lithium ion-conducting solid electrolytes known are the perovskite-type ABO3 oxide, with A = Li, La and B = Ti, lithium lanthanum titanate (LLTO) \({\rm Li}_{3x} {\rm La}_{\left( {{2 \mathord{\left/ {\vphantom {2 3}} \right. \kern-\nulldelimiterspace} 3}} \right) - x} \Box_{\left( {{1 \mathord{\left/ {\vphantom {1 3}} \right. \kern-\nulldelimiterspace} 3}} \right) - x} {\rm TiO}_3 \) and its structurally related materials. In this formula, \(\Box\) represents the vacancy. These materials have attracted much attention due to their application in lithium ion batteries used as energy sources in microelectronic and information technologies. In addition to the well-established simple cubic, tetragonal and orthorhombic perovskite type distorted cell structures, the hexagonal unit cell was reported in a recent study for Li0.5 La0.5 TiO3 − δ , \(\left( {0 \le \delta \le 0.06} \right)\). We investigated the ionic conductivity in hexagonal \({\rm La}_{0.5} {\rm Li}_{0.5}\- {\rm TiO}_3 \) by molecular dynamics. We confirmed that ionic conductivity in this compound is due to the motion of lithium ions. We show that both Arrhenius and Vogel–Tamman–Fulcher-type relationships could be used to express the high-temperature conductivity of this compound. From our results, hexagonal LLTO exhibits almost 1.7–1.9 ×10 − 3 S cm − 1 at room temperature. Thus, due to its high ionic conductivity, this compound is expected to show some advantages in comparison with the best conductors of this family, for usual applications of ionic conductors.

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Notes

  1. The charge density cutoff energy is usually six to 12 times greater than the wave function cutoff energy. In this work, this ratio is 8.

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Acknowledgements

The authors highly appreciate the computer assistance from the Euro-Graduation-Access(EG@) Consortium. We also gratefully thank Dr. Emire MAGA for fruitful discussions.

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Authors and Affiliations

  1. Laboratory of Material Sciences, Department of Physics, University of Yaoundé I, Yaoundé, Cameroon

    B. Sitamtze Youmbi, Serge Zékeng & Samuel Domngang

  2. Laboratoire de Physique de l’Etat Condensé, LPEC, Université du Maine, Le Mans, France

    Florent Calvayrac

  3. Laboratoire des Oxydes et Fluorures, LdOF, Université du Maine, Le Mans, France

    Alain Bulou

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  1. B. Sitamtze Youmbi
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  2. Serge Zékeng
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  3. Samuel Domngang
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  4. Florent Calvayrac
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  5. Alain Bulou
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Correspondence to Serge Zékeng.

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Youmbi, B.S., Zékeng, S., Domngang, S. et al. An ab initio molecular dynamics study of ionic conductivity in hexagonal lithium lanthanum titanate oxide La 0.5 Li 0.5 TiO 3 . Ionics 18, 371–377 (2012). https://doi.org/10.1007/s11581-012-0662-7

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  • DOI: https://doi.org/10.1007/s11581-012-0662-7

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