AVS 57th International Symposium & Exhibition
    Actinides and Rare Earths Topical Conference Tuesday Sessions
       Session AC+MI-TuM

Invited Paper AC+MI-TuM5
Electronic Phase Diagram of Rare Earth Mono-Pnictides and Mono-Chalcogenides

Tuesday, October 19, 2010, 9:20 am, Room Isleta

Session: Actinide and Rare Earth Magnetic Interfaces & Nanostructures
Presenter: L. Petit, Daresbury Laboratory, UK
Authors: L. Petit, Daresbury Laboratory, UK
R. Tyer, Daresbury Laboratory, UK
A. Svane, Aarhus University, Denmark
Z. Szotek, Daresbury Laboratory, UK
W.M. Temmerman, Daresbury Laboratory, UK
Correspondent: Click to Email
The self-interaction corrected local spin density (SIC-LSD) approximation is used to predict the ground state valency configuration of the manifold of rare earth mono-pnictides and mono-chalcogenides. This is a first-principles methodology that adequately describes the dual character of f-electrons, itinerant vs. localized, and the goal is to combine it with high throughput computing, in order to achieve predictive capability in the search for and design of new materials with specific physical properties. For the rare earth mono-pnictides and mono-chalcogenides we predict an electronic phase diagram composed of metallic, semi-conducting and heavy fermion like regions, and exhibiting valency transitions brought about by a complex interplay between ligand chemistry and lanthanide contraction. Our findings, including the ground state lattice parameters, and the “intermediate valent” character of compounds such as SmO and TmSe, are in excellent agreement with the available experimental data.