Thermodynamics of the α − γ transition in cerium studied by an LDA + Gutzwiller method

摘要: Utilizing the local-density approximation (LDA) + Gutzwiller method, we have studied $\ensuremath{\alpha}\text{\ensuremath{-}}\ensuremath{\gamma}$ transition in cerium. Our results indicate that volume collapse between $\ensuremath{\alpha}$ and $\ensuremath{\gamma}$ phases is present at zero temperature with negative pressure. By further providing a newly finite generalization of LDA method (using mean-field potential approach), entropy contributed by both electronic quasiparticles lattice vibration included, obtain Gibbs free energy given temperature, from which get vibrational play important roles transition. We also calculated equation state phase diagram cerium, finding good agreement experiments.