Density functional study of the actinide nitrides

Details Density functional study of the actinide nitrides Density functional study of the actinide nitrides

2009-10-17

arxiv.org/abs/0910.3337v1

Physical Review B vol 76, 115101 (2007)

Physics

Condensed Matter

Strongly Correlated Electrons

5 tables, 12 figures

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

Density functional study of the actinide nitrides does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Density functional study of the actinide nitrides, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Density functional study of the actinide nitrides will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-720461