The role of thermal disorder for magnetism and the $\alpha - \gamma$ transition in Cerium; Results from density-functional theory

Abstract

The electronic structures of fcc Ce are calculated for large supercells with varying disorder by use of density-functional theory. Thermal disorder induces fluctuations of the amplitude of the magnetic moments and an increase the average moments in the high-volume phase. The ferro-magnetic solutions move towards lower volume than in calculations for the perfectly ordered lattice. Therefore, disorder contributes via entropy to the stabilization of the $\gamma$ phase at high $T$, and it is important for an understanding of the $\alpha-\gamma$ transition. Core level spectroscopy would be a mean to detect disorder through the spread of Madelung shifts and local exchange splittings.