Abstract:
Motivated by Matthias’ sixth rule for finding new
superconducting materials in a cubic symmetry, we report the
cluster expansion calculations, based on the density functional
theory, of the superconducting properties of Al0.5Zr0.5H3. The
Al0.5Zr0.5H3 structure is thermodynamically and dynamically stable
up to at least 200 GPa. The structural properties suggest that the
Al0.5Zr0.5H3 structure is a metallic. We calculate a superconducting
transition temperature using the Allen−Dynes modified McMillan
equation and anisotropic Migdal−Eliashberg equation. As result of
this, the anisotropic Migdal−Eliashberg equation demonstrated
that it exhibits superconductivity under high pressure with
relatively high-Tc of 55.3 K at a pressure of 100 GPa among a
family of simple cubic structures. Therefore, these findings suggest
that superconductivity could be observed experimentally in Al0.5Zr0.5H3.
