Prediction of high-Tc superconductivity in ternary lanthanum borohydrides

Abstract

The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170–190 GPa. However, the pressures required for synthesis of these high-Tc superconducting hydrides currently remain extremely high. Here we show the investigation of crystal structures and superconductivity in the La-B-H system under pressure with particle-swarm intelligence structure-searches methods in combination with first-principles calculations. Structures with seven stoichiometries, LaBH, LaBH4, LaBH6, LaBH7, LaBH8, La(BH)3, and La(BH4)3 were predicted to become stable under pressure. Remarkably, the hydrogen atoms in LaBH8 were found to bond with B atoms in a manner that is similar to that in H3S. Lattice dynamics calculations indicate that LaBH7 and LaBH8 become dynamically stable at pressures as low as 109 and 48 GPa, respectively. Moreover, the two phases were predicted to be superconducting with a critical temperature Tc of 93 K and 156 K at 110 GPa and 55 GPa, respectively (μ∗ = 0.1). The present results provide guidance for future experiments targeting hydride superconductors with both low synthesis pressures and high Tc.