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Title

Unraveling the α-γ phase transition in Ce from first principles

AuthorsCasadei, Marco; Ren, Xinguo; Rinke, Patrick; Rubio, Angel ; Scheffler, Matthias
Issue Date2012
CitationDPG Spring Meeting (2012)
AbstractThe presence of localized, partially occupied f-electron states dictates many of the peculiar physical properties of rare-earth materials. In particular, the description of the isostructural α-γ phase transition in Cerium poses a great challenge to density-functional theory (DFT) based approaches since local/semilocal functionals (LDA/GGA) fail to produce the phase transition. We approach this problem by treating all electrons (including the f-electrons) at the same quantum mechanical level. The calculations are performed using both hybrid functionals (e.g. PBE0), that incorporate a portion of exact-exchange, and full exact-exchange plus correlation at the level of the random phase approximation (EX+cRPA). The PBE0 hybrid functional predicts the correct magnetic properties of both phases and yields a double minimum in the total energy versus volume curve, indicative of the phase transition, although with the wrong energetic order. EX+cRPA is then essential to capture the right energetic ordering of the minima. Our results suggest a hypothetical persistence of the phase transition to zero temperature, the driving mechanism being the change of the hopping amplitude between f-type orbitals.
DescriptionTrabajo presentado al: "Deutsche Physikalische Gesellschaft Spring Meeting" celebrado en Berlín (Alemania) del 25 al 30 de Marzo de 2012.
Publisher version (URL)http://www.dpg-verhandlungen.de/year/2012/conference/berlin/parts?lang=de
URIhttp://hdl.handle.net/10261/103547
Appears in Collections:(CFM) Comunicaciones congresos
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