γ and β cerium: LDA+U calculations of ground-state parameters

Abstract

In this paper, we present a study of the β phase of cerium. We show that this is a correlated phase like γ cerium. Their structural parameters and the antiferromagnetic ground state of β Cerium are correctly described within the local density approximation with a Hubbard parameter U (LDA+U). We also discuss the problem of the search for the ground state of the system. The calculations are done within the projector augmented wave framework. © 2008 The American Physical Society.