In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

Roman Lucrezi, Simone Di Cataldo, Wolfgang von der Linden, Lilia Boeri, Christoph Heil*

*Corresponding author for this work

Research output: Working paperPreprint

Abstract

We report the theoretical prediction of two novel high-performing hydride superconductors BaSiH$_8$ and SrSiH$_8$. They are thermodynamically stable above pressures of $130$ and $174\,\text{GPa}$, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around $3\,\text{GPa}$ for BaSiH$_8$ and $27\,\text{GPa}$ for SrSiH$_8$, and using the fully anisotropic Migdal-Eliashberg theory, we predict $T_\text{c}$'s around $71$ and $126\,\text{K}$, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH$_8$ $Fm\bar{3}m$ structure from decomposition at various pressures. This $kinetic$ pressure threshold is sensibly higher than the one based on $dynamic$ stability, but gives a much more rigorous limit for synthesizability.
Original languageEnglish
Number of pages8
Publication statusPublished - 25 May 2022

Publication series

Namenpj Computational Materials
PublisherNature publishing group
No.119
Volume8
ISSN (Electronic)2057-3960
NamearXiv.org e-Print archive
PublisherCornell University Library

Keywords

  • cond-mat.supr-con
  • cond-mat.mtrl-sci

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