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

TL;DR

This study uses advanced electronic structure calculations to analyze the delocalization of 5f electrons in bulk and surface americium, highlighting the importance of spin-orbit coupling and the effects of different theoretical approximations.

Contribution

It provides a detailed FP-LAPW analysis of americium's electronic properties, emphasizing the role of spin-orbit coupling and comparing LDA and GGA methods for bulk and surface states.

Findings

Spin-orbit coupling significantly influences electronic properties.

LDA yields higher total energies than GGA.

Quantum size effects affect surface energies and work functions.

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.