2021/02/24 by Simone Di Cataldo, Christoph Heil, Wolfgang von der Linden +1 · 2 citations
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Algorithm #Chemistry #Computer science #Crystallography #High pressure #High-pressure geophysics and materials #Hydride #Hydrogen #Hydrogen Storage and Materials #Materials science #Metal #Metallurgy #Physics #Rare-earth and actinide compounds #Sodalite #Ternary operation #Thermodynamics #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.104.l020511
published as Phys. Rev. B 104, 020511 (2021) · 6 pages, 4 figures, 1 table
arxiv created 2021/02/24 · openalex publication_date 2021/07/29 · openalex created_date 2021/08/02 · arxiv updated 2021/08/04 · openalex updated_date 2026/08/06
In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures, which are way too high to meet any practical application. In this paper, we report the computational prediction of a hydride superconductor, LaBH8, with a Tc of 126 K at a pressure of 50 GPa, thermodynamically stable above 100 GPa, and dynamically stable down to 40 GPa, an unprecedentedly low pressure for high-Tc hydrides. LaBH8 can be seen as a ternary sodalite-like hydride, in which a metallic hydrogen sublattice is stabilized by the chemical pressure exerted by the La-B scaffolding, which achieves a more efficient packing of atoms than in binary sodalite hydrides thanks to the combination of elements with very different sizes. The proposed aufbau principle may be exploited to design high-Tc hydrides that survive at even lower pressure, through a careful choice of the elements.