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Title

Density-functional theory for f-electron systems: The α-γ phase transition in cerium

AuthorsCasadei, Marco; Ren, Xinguo; Rinke, Patrick; Rubio, Angel ; Scheffler, Matthias
Issue Date2012
PublisherAmerican Physical Society
CitationPhysical Review Letters 109: 146402 (2012)
AbstractThe 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.
DescriptionPublished by the American Physical Society under the terms of the Creative Commons Attribution 3.0 License.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.109.146402
URIhttp://hdl.handle.net/10261/95430
DOIhttp://dx.doi.org/10.1103/PhysRevLett.109.146402
Identifiersdoi: 10.1103/PhysRevLett.109.146402
issn: 0031-9007
e-issn: 1079-7114
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