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oai:digital.csic.es:10261/103547
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com_10261_115
com_10261_3
col_10261_494
http://hdl.handle.net/10261/103547
250456
Unraveling the α-γ phase transition in Ce from first principles
2012
Casadei, Marco
Ren, Xinguo
Rinke, Patrick
Rubio, Angel
Scheffler, Matthias
2012
Trabajo presentado al: "Deutsche Physikalische Gesellschaft Spring Meeting" celebrado en Berlín (Alemania) del 25 al 30 de Marzo de 2012.
The 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.
DPG Spring Meeting