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.

LaBH8: Towards high-Tc low-pressure superconductivity in ternary superhydrides / Di Cataldo, Simone; Heil, Christoph; von der Linden, Wolfgang; Boeri, Lilia. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 104:2(2021). [10.1103/PhysRevB.104.L020511]

LaBH8: Towards high-Tc low-pressure superconductivity in ternary superhydrides

Di Cataldo, Simone
Primo
Investigation
;
Boeri, Lilia
Ultimo
Supervision
2021

Abstract

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.
2021
superconductivity, high pressure, crystal structure prediction, electronic structure, density functional theory
01 Pubblicazione su rivista::01a Articolo in rivista
LaBH8: Towards high-Tc low-pressure superconductivity in ternary superhydrides / Di Cataldo, Simone; Heil, Christoph; von der Linden, Wolfgang; Boeri, Lilia. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 104:2(2021). [10.1103/PhysRevB.104.L020511]
File allegati a questo prodotto
File Dimensione Formato  
Di Cataldo_LaBH8_2021.pdf

accesso aperto

Tipologia: Documento in Pre-print (manoscritto inviato all'editore, precedente alla peer review)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 1.98 MB
Formato Adobe PDF
1.98 MB Adobe PDF
Di Cataldo_LaBH8: Towards high-Tc_2021.pdf

solo gestori archivio

Tipologia: Versione editoriale (versione pubblicata con il layout dell'editore)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 2.34 MB
Formato Adobe PDF
2.34 MB Adobe PDF   Contatta l'autore

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1571506
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 104
  • ???jsp.display-item.citation.isi??? 84
social impact