Thermodynamics of the Ce gamma-alpha transition: Density-functional study

We investigate the Cerium gamma-alpha isostructural phase transition by explicitly incorporating finite temperature mixing of the Ce nonmagnetic and magnetic states. Unique to our approach is the calculation of vibrational properties from phonon theory. The critical behavior of the transition is shown to be controlled by the configurational mixing entropy between the magnetic and nonmagnetic states. Our theoretical framework leads to accurate predictions of the critical point and equation of state associated with the Ce gamma-alpha phase transition.