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5f Delocalization of Bulk FCC Americium and the (111) Surface: A FP-LAPW Electronic Structure Study

Published online by Cambridge University Press:  26 February 2011

Da Gao  and
Asok K Ray
Da Gao
Affiliation:
dagao@exchange.uta.edu, University of Texas at Arlington, Physics, United States
Asok K Ray
Affiliation:
akr@uta.edu, University of Texas at Arlington, Physics, United States
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Abstract

The electronic properties of bulk fcc americium and the (111) surface have been investigated with the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K suite of programs The study is carried out for the anti-ferromagnetic ground state of Am at different levels of theory: (1) scalar-relativity vs. full-relativity; (2) local-density approximation (LDA) vs. generalized-gradient approximation (GGA). Our results indicate that spin orbit coupling plays an important role in determining the electronic properties of both bulk fcc americium and the (111) surface. In general, LDA is found to give a higher total energy compared to GGA results. The spin orbit coupling shows a similar effect on the surface calculations regardless of the model, GGA versus LDA. The 5f localized-delocalized transition of americium is employed to explain our results. In addition, the quantum size effects in the surface energies and the work functions of fcc (111) americium ultra thin films (UTF) are also examined.

Keywords

actinidesurface chemistryelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ01-06
Copyright
Copyright © Materials Research Society 2006

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