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First-principle Studies for Actinide Materials


EMSL Project ID
43994

Abstract

Actinide oxides, nitrides, and carbides are of both fundamental and applied interest. However, their physical and chemical complexity make them challenging systems to characterize both experimentally and theoretically. A number of basic properties associated with their electronic structure are still not known; this includes magnetic ordering, optical gaps, and resistivity. We have recently been funded by the LDRD program at LANL and the BES Heavy Element Division of DOE to study the electronic structure of these materials from an experimentally and theoretically. Single crystals are being synthesized and their electronic structure measurements will be contrasted with the calculated one. In this proposal we request computational resources in the Chinook cluster to characterize the ground state electronic structure of actinide oxides (AnO, AnO2), actinide carbides (AnC, AnC2) and actinide nitrides (AnN, AnN2) where An = U, Np and Pu using a "standard" generalized gradient approximation functional (PBE), and two modifications based upon it: the PBE+U approach, and the screened hybrid functional HSE.

Project Details

Project type
Exploratory Research
Start Date
2011-05-17
End Date
2012-05-20
Status
Closed

Team

Principal Investigator

Enrique Batista
Institution
Los Alamos National Laboratory

Team Members

Xiaodong Wen
Institution
Los Alamos National Laboratory

Richard Martin
Institution
Los Alamos National Laboratory