The alpha-gamma transition of cerium is entropy driven.
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 linear muffin tin orbital (LMTO) method, which allows us to include semicore 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.
Amadon
B
B
Département de Physique Théorique et Appliquée, CEA, BP 12, 91680 Bruyères-le-Châtel, France.
Biermann
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S
Georges
A
A
Aryasetiawan
F
F