  The electronic and geometrical properties of bulk americium and square and
hexagonal americium monolayers have been studied with the full-potential
linearized augmented plane wave (FP-LAPW) method. The effects of several common
approximations are examined: (1) non-spin polarization (NSP) vs. spin
polarization (SP); (2) scalar-relativity (no spin-orbit coupling (NSO)) vs.
full-relativity (i.e., with spin-orbit (SO) coupling included); (3)
local-density approximation (LDA) vs. generalized-gradient approximation (GGA).
Our results indicate that both spin polarization and spin orbit coupling play
important roles in determining the geometrical and electronic properties of
americium bulk and monolayers. A compression of both americium square and
hexagonal monolayers compared to the americium bulk is also observed. In
general, the LDA is found to underestimate the equilibrium lattice constant and
give a larger total energy compared to the GGA calculations. While spin orbit
coupling shows a similar effect on both square and hexagonal monolayer
calculations regardless of the model, GGA versus LDA, an unusual spin
polarization effect on both square and hexagonal monolayers is found in the LDA
results as compared with the GGA results. The 5f delocalization transition of
americium is employed to explain our observed unusual spin polarization effect.
In addition, our results at the LDA level of theory indicate a possible 5f
delocalization could happen in the americium surface within the same Am II (fcc
crystal structure) phase, unlike the usually reported americium 5f
delocalization which is associated with crystal structure change. The
similarities and dissimilarities between the properties of an Am monolayer and
a Pu monolayer are discussed in detail.
