dc.contributor.author | Belli, Francesco | |
dc.contributor.author | Errea Lope, Ion ![ORCID](/themes/Mirage2//images/orcid_16x16.png) | |
dc.date.accessioned | 2022-10-20T13:05:26Z | |
dc.date.available | 2022-10-20T13:05:26Z | |
dc.date.issued | 2022-10-19 | |
dc.identifier.citation | Physical Review B 106(13) : (2022) // Article ID 134509 | es_ES |
dc.identifier.issn | 2469-9950 | |
dc.identifier.uri | http://hdl.handle.net/10810/58135 | |
dc.description.abstract | The recent prediction of a metastable high-symmetry Fm-3m phase of LaBH8 gives hopes to reach high superconducting critical temperatures at affordable pressures among ternary hydrogen-rich compounds. Making use of first-principles calculations within density functional theory and the stochastic self-consistent harmonic approximation, we determine that ionic quantum fluctuations drive the system dynamically unstable below 77 GPa, a much higher pressure than the 45 GPa expected classically. Quantum anharmonic effects stretch the covalent B-H bond in the BH8 units of the structure, and consequently, soften all hydrogen-character modes. Above 77 GPa Fm-3m LaBH8 remains metastable, and interestingly, its superconducting critical temperature is largely enhanced by quantum anharmonic effects, reaching critical temperatures around 160 K at the verge of the dynamical instability. Our results suggest that low-pressure metastable phases with covalently bonded symmetric XH8 units will be destabilized by ionic quantum fluctuations. | es_ES |
dc.description.sponsorship | This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 802533). We acknowledge PRACE for awarding us access to Joliot-Curie Rome at TGCC, France. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | APS | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/802533 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.subject | superconductivity | es_ES |
dc.subject | hydrogen | es_ES |
dc.title | Impact of ionic quantum fluctuations on the thermodynamic stability and superconductivity of LaBH8 | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2022 American Physical Society | es_ES |
dc.relation.publisherversion | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.134509 | es_ES |
dc.identifier.doi | 10.1103/PhysRevB.106.134509 | |
dc.contributor.funder | European Commission | |
dc.departamentoes | Física aplicada I | es_ES |
dc.departamentoeu | Fisika aplikatua I | es_ES |