Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/244265
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability |
Autor: | Borinaga, Miguel CSIC; Errea, Ion CSIC ORCID; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor CSIC ORCID | Fecha de publicación: | 2016 | Editor: | American Physical Society | Citación: | Physical Review B 93(17): 174308 (2016) | Resumen: | We present first-principles calculations of metallic atomic hydrogen in the 400–600 GPa pressure range in a tetragonal structure with space group I41/amd, which is predicted to be its first atomic phase. Our calculations show a band structure close to the free-electron-like limit due to the high electronic kinetic energy induced by pressure. Bands are properly described even in the independent electron approximation fully neglecting the electron-electron interaction. Linear-response harmonic calculations show a dynamically stable phonon spectrum with marked Kohn anomalies. Even if the electron-electron interaction has a minor role in the electronic bands, the inclusion of electronic exchange and correlation in the density response is essential to obtain a dynamically stable structure. Anharmonic effects, which are calculated within the stochastic self-consistent harmonic approximation, harden high-energy optical modes and soften transverse acoustic modes up to a 20% in energy. Despite a large impact of anharmonicity has been predicted in several high-pressure hydrides, here the superconducting critical temperature is barely affected by anharmonicity, as it is lowered from its harmonic 318 K value only to 300 K at 500 GPa. We attribute the small impact of anharmonicity on superconductivity to the absence of softened optical modes and the fairly uniform distribution of the electron-phonon coupling among the vibrational modes. | Versión del editor: | https://doi.org/10.1103/PhysRevB.93.174308 | URI: | http://hdl.handle.net/10261/244265 | DOI: | 10.1103/PhysRevB.93.174308 | E-ISSN: | 2469-9969 |
Aparece en las colecciones: | (CFM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
anharsta.pdf | 1,2 MB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
73
checked on 13-abr-2024
WEB OF SCIENCETM
Citations
71
checked on 22-feb-2024
Page view(s)
49
checked on 22-abr-2024
Download(s)
59
checked on 22-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
Este item está licenciado bajo una Licencia Creative Commons