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http://hdl.handle.net/10261/95430
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dc.contributor.author | Casadei, Marco | - |
dc.contributor.author | Ren, Xinguo | - |
dc.contributor.author | Rinke, Patrick | - |
dc.contributor.author | Rubio, Angel | - |
dc.contributor.author | Scheffler, Matthias | - |
dc.date.accessioned | 2014-04-11T12:41:26Z | - |
dc.date.available | 2014-04-11T12:41:26Z | - |
dc.date.issued | 2012 | - |
dc.identifier | doi: 10.1103/PhysRevLett.109.146402 | - |
dc.identifier | issn: 0031-9007 | - |
dc.identifier | e-issn: 1079-7114 | - |
dc.identifier.citation | Physical Review Letters 109: 146402 (2012) | - |
dc.identifier.uri | http://hdl.handle.net/10261/95430 | - |
dc.description | Published by the American Physical Society under the terms of the Creative Commons Attribution 3.0 License. | - |
dc.description.abstract | 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. | - |
dc.description.sponsorship | A. R. acknowledges financial support from the European Research Council (ERC-2010-AdG -No. 267374), Spanish (FIS2011-65702-C02-01) and Grupos Consolidados UPV/EHU del Gobierno Vasco(IT-319-07). | - |
dc.publisher | American Physical Society | - |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/267374 | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.title | Density-functional theory for f-electron systems: The α-γ phase transition in cerium | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1103/PhysRevLett.109.146402 | - |
dc.relation.publisherversion | http://dx.doi.org/10.1103/PhysRevLett.109.146402 | - |
dc.date.updated | 2014-04-11T12:41:27Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.rights.license | http://creativecommons.org/licenses/by/3.0/ | - |
dc.contributor.funder | European Research Council | - |
dc.contributor.funder | Eusko Jaurlaritza | - |
dc.contributor.funder | European Commission | - |
dc.contributor.funder | Universidad del País Vasco | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000781 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003086 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.openairetype | artículo | - |
item.fulltext | With Fulltext | - |
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