Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/95430
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Density-functional theory for f-electron systems: The α-γ phase transition in cerium |
Autor: | Casadei, Marco; Ren, Xinguo; Rinke, Patrick; Rubio, Angel CSIC ORCID; Scheffler, Matthias | Fecha de publicación: | 2012 | Editor: | American Physical Society | Citación: | Physical Review Letters 109: 146402 (2012) | Resumen: | The isostructural α-γ phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact-exchange plus correlation in the random-phase approximation [(EX+cRPA)@PBE0] approach. We show that the Hartree-Fock exchange part of the hybrid functional gives rise to two distinct solutions at zero temperature that can be associated with the α and γ phases of cerium. However, despite the relatively good structural and magnetic properties, PBE0 predicts the γ phase to be the stable phase at ambient pressure and zero temperature, in contradiction with low temperature experiments. EX+cRPA reverses the energetic ordering, which emphasizes the importance of correlation for rare-earth systems. | Descripción: | Published by the American Physical Society under the terms of the Creative Commons Attribution 3.0 License. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevLett.109.146402 | URI: | http://hdl.handle.net/10261/95430 | DOI: | 10.1103/PhysRevLett.109.146402 | Identificadores: | doi: 10.1103/PhysRevLett.109.146402 issn: 0031-9007 e-issn: 1079-7114 |
Aparece en las colecciones: | (CFM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Density-functional theory.pdf | 307,35 kB | Unknown | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
62
checked on 17-abr-2024
WEB OF SCIENCETM
Citations
63
checked on 26-feb-2024
Page view(s)
296
checked on 23-abr-2024
Download(s)
223
checked on 23-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
Este item está licenciado bajo una Licencia Creative Commons