Thermodynamics of the {\alpha}-{\gamma} transition in Cerium from first principles

TL;DR

This paper investigates the alpha-gamma phase transition in Cerium using advanced first principles calculations, revealing thermodynamic properties and spectral function improvements consistent with experimental data.

Contribution

It introduces a combined DFT+DMFT approach that enhances spectral function descriptions and clarifies the thermodynamics of Cerium's phase transition.

Findings

Identification of negative curvature in energy-volume curves.

Accurate computation of electronic entropy during transition.

Good agreement with experimental thermodynamic variations.

Abstract

We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an improvement in the description of spectral functions. Secondly, we are able to identify unambiguously a negative curvature in the internal energy versus volume curves. Thirdly, we compute - thanks to extensive calculations -, the electronic entropy and find thermodynamical functions variations during the transition in good agreement with experiment but with a renormalized temperature.