AVS 60th International Symposium and Exhibition
    Actinides and Rare Earths Focus Topic Monday Sessions
       Session AC+MI+SA+TF-MoA

Paper AC+MI+SA+TF-MoA8
Electronic Structure of EuO under Pressure

Monday, October 28, 2013, 4:20 pm, Room 102 C

Session: Actinides and Rare Earths: Theory and Electron Correlation
Presenter: L. Petit, Daresbury Laboratory, UK
Authors: L. Petit, Daresbury Laboratory, UK
D. Szotek, Daresbury Laboratory, UK
M. Lueders, Daresbury Laboratory, UK
W.M. Temmerman, Daresbury Laboratory, UK
A. Svane, Aarhus University, Denmark
Correspondent: Click to Email
We present results of an ab-initio study of EuO under pressure. The calculations are based on a first-principles methodology that adequately describes the dual character of electrons, itinerant versus localized by correcting for the unphysical self-interaction that underpins the local spin density approximation. We find that EuO, which at ambient conditions crystallizes in the NaCl structure, undergoes an isostructural insulator to metal transition around 35 GPa. The transition is associated with a change in the ground state valency configuration from Eu2+(f7) to Eu3+(f6). At even higher pressure we observe a transition to the CsCl structure. The ground state valency configuration remains Eu3+, i.e. this latter transition is isovalent. We compare our results to a recent experimental investigation that postulates a reentrant valence transition to a nearly divalent Eu2+ configuration at high pressures.