The alpha-gamma transition of Cerium is entropy-driven

Details The alpha-gamma transition of Cerium is entropy-driven The alpha-gamma transition of Cerium is entropy-driven

2005-04-27

arxiv.org/abs/cond-mat/0504732v1

Phys. Rev. Lett. 96, 066402 (2006)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 6 figures

Scientific paper

10.1103/PhysRevLett.96.066402

We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma-phase is the main driving force of the alpha-gamma transition of cerium in a wide temperature range below the critical point. Using a formulation of the total energy as a functional of the local density and of the f-orbital local Green's functions, we perform dynamical mean-field theory calculations within a new implementation based on the multiple LMTO method, which allows to include semi-core states. Our results are consistent with the experimental energy differences and with the qualitative picture of an entropy-driven transition, while also confirming the appearance of a stabilization energy of the alpha phase as the quasiparticle Kondo resonance develops.

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