Theory of theα−γphase transition in Ce

Abstract

The Kondo volume collapse model of the isostructural $\alpha -\gamma$ phase transition in elemental cerium is investigated by a combination of the self-interaction-corrected local-density approximation (SIC-LDA) and the Anderson impurity model. The zero-temperature uncorrelated total-energy function as well as the model hybridization parameters are calculated with the SIC-LDA approach, while temperature and correlation effects are calculated within the impurity model, using an extension of the noncrossing approximation. It is found that the phase transition may be quantitatively well described with this approach, provided a rescaling of the hybridization parameters is invoked. The influence of Ce $f^2$ configurations on the accuracy of the calculations is discussed.