  The full potential all electron linearized augmented plane wave plus local
orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K,
has been used to systematically investigate the structural, electronic, and
magnetic properties of the actinide compounds AnN (An = Ac, Th, Pa, U, Np, Pu,
Am). The theoretical formalism used is the generalized gradient approximation
to density functional theory (GGA-DFT) with the Perdew-Burke-Ernzerhof (PBE)
exchange-correlation functional. Each compound has been studied at six levels
of theory: non-magnetic (NM), non-magnetic with spin-orbit coupling (NM+SOC),
ferromagnetic (FM), ferromagnetic with spin-orbit coupling (FM+SOC),
anti-ferromagnetic (AFM), and anti-ferromagnetic with spin-orbit coupling
(AFM+SOC). The structural parameters, bulk moduli, densities of states, and
charge distributions have been computed and compared to available experimental
data and other theoretical calculations published in the literature. The total
energy calculations indicate that the lowest energy structures of AcN, ThN, and
PaN are degenerate at the NM+SOC, FM+SOC, and AFM+SOC levels of theory with
vanishing total magnetic moments in the FM+SOC and AFM+SOC cases, making the
ground states essentially non-magnetic with spin-orbit interaction. The ground
states of UN, NpN, PuN, and AmN are found to be FM+SOC at the level of theory
used in the present computations. The nature of the interactions between the
actinide metals and nitrogen atom, and the implications on 5f electron
delocalization and localization are discussed in detail.
