Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 41: Methods in Computational Materials Modelling I: Ab initio thermodynamics
MM 41.1: Vortrag
Mittwoch, 9. März 2016, 15:45–16:00, H52
High-pressure phases of Li-S binaries — •Lilia Boeri, Christian Kokail, and Christoph Heil — Institute for Theoretical and Computational Physics, Graz University of Technology, Graz (Austria)
Together with hydrides, high-pressure phases of Li-rich solids are natural candidates to for high-Tc conventional superconductivity [1] and other quantum effects. [2] In this study we use methods for ab-initio crystal structure prediction [3] to study the phase diagram of the binary system Li-S, i.e. the lithium analog of the record conventional superconductor H3S.[4]
We show that several compositions which are not stable at ambient pressures are stabilized at high pressures; similarly to other Li binaries, some of these phases display semiconducting-to-metal and semiconducting-to-superconductor phase transitions. [5]
[1] N. W. Ashcroft, Phys. Rev. Lett. 92, 187002 (2004). [2] J. B. Neaton and N.W. Ashcroft, Nature 400, 141 (1999). [3] A. P. Drozdov, et al Nature 525, 73 (2015); D. Duan, et al, Sci. Rep. 4 6968 (2014). [3] A. R. Oganov and C.W. Glass, J. Chem. Phys. 124, 244704 (2006). [5] Y. Xie et al., Phys. Rev. Lett. 104, 177005 (2010); Y. Shen et al., airXiv 1504.06677 (2015).