Rare-earth pnictides and chalcogenides from first-principles

J Phys Condens Matter. 2016 Jun 8;28(22):223001. doi: 10.1088/0953-8984/28/22/223001. Epub 2016 May 11.

Abstract

This review tries to establish what is the current understanding of the rare-earth monopnictides and monochalcogenides from first principles. The rock salt structure is assumed for all the compounds in the calculations and wherever possible the electronic structure/properties of these compounds, as obtained from different ab initio methods, are compared and their relation to the experimental evidence is discussed. The established findings are summarised in a set of conclusions and provide outlook for future study and possible design of new materials.

Publication types

  • Research Support, Non-U.S. Gov't