2021-05-07T21:24:06Z
https://digital.csic.es/dspace-oai/request
oai:digital.csic.es:10261/103472
2016-02-18T02:49:59Z
com_10261_115
com_10261_3
col_10261_494
2014-10-17T10:09:29Z
urn:hdl:10261/103472
Density-functional theory applied to rare earth metals: Approaches based on the random-phase approximation
Casadei, Marco
Ren, Xinguo
Rinke, Patrick
Scheffler, Matthias
Rubio, Angel
The description of the volume collapse exhibited by some \emph{rare earth} metals poses a great challenge to density-functional theory (DFT) since local/semilocal functionals (LDA/GGA) fail to produce the associated phase transitions. We approach this problem by treating all electrons at the same quantum mechanical level, using both hybrid functionals (e.g. PBE0 and HSE06) and exact-exchange plus correlation in the random-phase approximation (EX+cRPA). We also assess the performance of recently developed beyond RPA schemes (e.g. rPT2 [1]). The calculations are performed for cerium and praseodymium, that display a volume collapse, and neodymium, in which the volume collapse is absent. The isostructural α -γ phase transition in cerium is the most studied. The exact exchange contribution in PBE0 and HSE06 is crucial to produce two distinct solutions that can be associated with the α and γ phases, but quantitative agreement with the extrapolated phase diagram requires EX+cRPA [2].\\[4pt] [1] Ren \emph{et al.}, J. Mater. Sci. \textbf{47}, 7447 (2012).\\[0pt] [2] M. Casadei {\it et al.}, Phys. Rev. Lett. \textbf{109}, 14642 (2012).
2014-10-17T10:09:29Z
2014-10-17T10:09:29Z
2013
2014-10-17T10:09:30Z
comunicación de congreso
APS March Meeting 2013
http://hdl.handle.net/10261/103472
eng
closedAccess