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Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization

New paper on the phase transition in cerium published in Physical Review B 93, 075153 (2016)
The electron density difference between the α and the Ɣ phase exhibits an f-orbital shape and shows that the f-electrons in the Ɣ phase are more localized than in the α phase.

Our new paper on "Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization" just appeared in Physical Review B (http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.075153). We study the phase transition  and the associated volume collapse in cerium with the random-phase approximation, an advanced density functional. Our results suggest that the phase transition should already occur at zero temperature, and therefore could be directly related to the hybridization between f states. The localization or delocalization of the f-states is an outcome of the calculations and is not require as an input.

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